![C31H30N2O7 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-one, 2-[[bis(4-methoxy phenyl)phenylmethoxy]methyl]-2,3,3a,9a-tetrahydro-3-hydroxy-7- methyl-, (2R,3R,3aS,9aR)- (9CI, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C31H30N2O7 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-one, 2-[[bis(4-methoxy phenyl)phenylmethoxy]methyl]-2,3,3a,9a-tetrahydro-3-hydroxy-7- methyl-, (2R,3R,3aS,9aR)- (9CI, ACI) Featured Image](https://cdn.globalso.com/nvchem/C31H30N2O7-6H-Furo.jpg)
C31H30N2O7 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-one, 2-[[bis(4-methoxy phenyl)phenylmethoxy]methyl]-2,3,3a,9a-tetrahydro-3-hydroxy-7- methyl-, (2R,3R,3aS,9aR)- (9CI, ACI)
| Key Physical Properties | Value | Condition |
| Molecular Weight | 542.58 | - |
| Boiling Point (Predicted) | 692.9±65.0 °C | Press: 760 Torr |
| Density (Predicted) | 1.33±0.1 g/cm3 | Temp: 20 °C; Press: 760 Torr |
| pKa (Predicted) | 12.51±0.60 | Most Acidic Temp: 25 °C |
Canonical SMILES O=C1N=C2OC3C(O)C(OC3N2C=C1C)COC(C=4C=CC=CC4)(C5=CC=C(OC)C=C5)C6=CC=C(OC)C=C6
Isomeric SMILES C(OC[C@H]1O[C@@]2([C@]([C@@H]1O)(OC=3N2C=C(C)C(=O)N3)[H])[H])(C4=CC=C(OC)C=C4)(C5=CC=C(OC)C=C5)C6=CC=CC=C6
InChI
InChI=1S/C31H30N2O7/c1-19-17-33-29-27(40-30(33)32-28(19)35)26(34)25(39-29)18-38-31(20-7-5-4-6-8-20,21-9-13-23(36-2)14-10-21
)22-11-15-24(37-3)16-12-22/h4-17,25-27,29,34H,18H2,1-3H3/t25-,26-,27+,29-/m1/s1
InChI Key
BQEQCEZNLIKSSH-CITHKVLSSA-N
1 Other Name for this Substance
(2R,3R,3aS,9aR)-2-[[Bis(4-methoxyphenyl)phenylmethoxy]methyl]-2,3,3a,9a-tetrahydro-3-hydroxy-7-methyl-6H-furo[2′,3′:4,5]oxazolo [3,2-a]pyrimidin-6-one (ACI)
Spectra available
1H NMR
13C NMR
Mass
| Properties available |
| Biological |
| Chemical |
| Density |
| Lipinski |
| Structure Related |
| Thermal |
Biological
| Property | Value | Condition | Source |
| Bioconcentration Factor | 2800 | pH 1; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 2800 | pH 2; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 2800 | pH 3; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 2800 | pH 4; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 2800 | pH 5; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 2800 | pH 6; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 2800 | pH 7; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 2800 | pH 8; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 2800 | pH 9; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 2790 | pH 10; Temp: 25 °C | (1) ACD |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Chemical
| Property | Value | Condition | Source |
| Koc | 10200 | pH 1; Temp: 25 °C | (1) ACD |
| Koc | 10200 | pH 2; Temp: 25 °C | (1) ACD |
| Koc | 10200 | pH 3; Temp: 25 °C | (1) ACD |
| Koc | 10200 | pH 4; Temp: 25 °C | (1) ACD |
| Koc | 10200 | pH 5; Temp: 25 °C | (1) ACD |
| Property | Value | Condition | Source |
| Koc | 10200 | pH 6; Temp: 25 °C | (1) ACD |
| Koc | 10200 | pH 7; Temp: 25 °C | (1) ACD |
| Koc | 10200 | pH 8; Temp: 25 °C | (1) ACD |
| Koc | 10200 | pH 9; Temp: 25 °C | (1) ACD |
| Koc | 10200 | pH 10; Temp: 25 °C | (1) ACD |
| logD | 4.84 | pH 1; Temp: 25 °C | (1) ACD |
| logD | 4.84 | pH 2; Temp: 25 °C | (1) ACD |
| logD | 4.84 | pH 3; Temp: 25 °C | (1) ACD |
| logD | 4.84 | pH 4; Temp: 25 °C | (1) ACD |
| logD | 4.84 | pH 5; Temp: 25 °C | (1) ACD |
| logD | 4.84 | pH 6; Temp: 25 °C | (1) ACD |
| logD | 4.84 | pH 7; Temp: 25 °C | (1) ACD |
| logD | 4.84 | pH 8; Temp: 25 °C | (1) ACD |
| logD | 4.84 | pH 9; Temp: 25 °C | (1) ACD |
| logD | 4.84 | pH 10; Temp: 25 °C | (1) ACD |
| logP | 4.839±0.618 | Temp: 25 °C | (1) ACD |
| Mass Intrinsic Solubility | 3.6 x 10-4 g/L | Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.6 x 10-4 g/L | pH 1; Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.6 x 10-4 g/L | pH 2; Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.6 x 10-4 g/L | pH 3; Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.6 x 10-4 g/L | pH 4; Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.6 x 10-4 g/L | pH 5; Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.6 x 10-4 g/L | pH 6; Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.6 x 10-4 g/L | pH 7; Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.6 x 10-4 g/L | pH 8; Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.6 x 10-4 g/L | pH 9; Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.6 x 10-4 g/L | pH 10; Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.6 x 10-4 g/L | Unbuffered Water pH 7.00; Temp: 25 °C | (1) ACD |
| Molar Intrinsic Solubility | 6.6 x 10-7 mol/L | Temp: 25 °C | (1) ACD |
| Molar Solubility | 6.6 x 10-7 mol/L | pH 1; Temp: 25 °C | (1) ACD |
| Molar Solubility | 6.6 x 10-7 mol/L | pH 2; Temp: 25 °C | (1) ACD |
| Molar Solubility | 6.6 x 10-7 mol/L | pH 3; Temp: 25 °C | (1) ACD |
| Property | Value | Condition | Source |
| Molar Solubility | 6.6 x 10-7 mol/L | pH 4; Temp: 25 °C | (1) ACD |
| Molar Solubility | 6.6 x 10-7 mol/L | pH 5; Temp: 25 °C | (1) ACD |
| Molar Solubility | 6.6 x 10-7 mol/L | pH 6; Temp: 25 °C | (1) ACD |
| Molar Solubility | 6.6 x 10-7 mol/L | pH 7; Temp: 25 °C | (1) ACD |
| Molar Solubility | 6.6 x 10-7 mol/L | pH 8; Temp: 25 °C | (1) ACD |
| Molar Solubility | 6.6 x 10-7 mol/L | pH 9; Temp: 25 °C | (1) ACD |
| Molar Solubility | 6.7 x 10-7 mol/L | pH 10; Temp: 25 °C | (1) ACD |
| Molar Solubility | 6.6 x 10-7 mol/L | Unbuffered Water pH 7.00; Temp: 25 °C | (1) ACD |
| Molecular Weight | 542.58 | ||
| pKa | 12.51±0.60 | Most Acidic Temp: 25 °C | (1) ACD |
| pKa | -4.38±0.60 | Most Basic Temp: 25 °C | (1) ACD |
| Vapor Pressure | 3.73 x 10-20 Torr | Temp: 25 °C | (1) ACD |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Density
| Property | Value | Condition | Source |
| Density | 1.33±0.1 g/cm3 | Temp: 20 °C; Press: 760 Torr | (1) ACD |
| Molar Volume | 404.9±7.0 cm3/mol | Temp: 20 °C; Press: 760 Torr | (1) ACD |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Property | Value | Condition | Source |
| Freely Rotatable Bonds | 9 | (1) ACD | |
| H Acceptors | 9 | (1) ACD | |
| H Donors | 1 | (1) ACD | |
| H Donor/Acceptor Sum | 10 | (1) ACD | |
| logP | 4.839±0.618 | Temp: 25 °C | (1) ACD |
| Molecular Weight | 542.58 |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Structure Related
| Property | Value |
Condition |
Source |
| Polar Surface Area | 99.1 A2 | (1) ACD | |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Thermal
| Property | Value | Condition | Source |
| Boiling Point | 692.9±65.0 °C | Press: 760 Torr | (1) ACD |
| Enthalpy of Vaporization | 106.61±3.0 kJ/mol | Press: 760 Torr | (1) ACD |
| Flash Point | 372.8±34.3 °C | (1) ACD |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra available
1H NMR
13C NMR
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