(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-(2-pyrrolidin-1-ylethyl)anilino]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one

C33H36N2O7 — CID 53320660

IUPAC(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-(2-pyrrolidin-1-ylethyl)anilino]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(CCN5CCCC5)cc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIInChI=1S/C33H36N2O7/c1-38-27-13-20(14-28(39-2)32(27)36)29-22-15-25-26(42-18-41-25)16-23(22)31(24-17-40-33(37)30(24)29)34-21-7-5-19(6-8-21)9-12-35-10-3-4-11-35/h5-8,13-16,24,29-31,34,36H,3-4,9-12,17-18H2,1-2H3/t24-,29+,30-,31+/m0/s1
InChIKeyODAKBQSJTXXSFD-QIXIFPRPSA-N
MW572.66 g/mol
LogP4.86
Rot. Bonds8

About (5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-(2-pyrrolidin-1-ylethyl)anilino]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one

(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-(2-pyrrolidin-1-ylethyl)anilino]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one (PubChem CID 53320660) has the molecular formula C33H36N2O7 and a molecular weight of 572.66 g/mol. Its IUPAC name is (5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-(2-pyrrolidin-1-ylethyl)anilino]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one.

Molecular Properties

Compound Name(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-(2-pyrrolidin-1-ylethyl)anilino]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
PubChem CID53320660
Molecular FormulaC33H36N2O7
Molecular Weight572.66 g/mol
Exact Mass572.25
IUPAC Name(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-(2-pyrrolidin-1-ylethyl)anilino]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(CCN5CCCC5)cc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIInChI=1S/C33H36N2O7/c1-38-27-13-20(14-28(39-2)32(27)36)29-22-15-25-26(42-18-41-25)16-23(22)31(24-17-40-33(37)30(24)29)34-21-7-5-19(6-8-21)9-12-35-10-3-4-11-35/h5-8,13-16,24,29-31,34,36H,3-4,9-12,17-18H2,1-2H3/t24-,29+,30-,31+/m0/s1
InChIKeyODAKBQSJTXXSFD-QIXIFPRPSA-N
XLogP4.86
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.66
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-(2-pyrrolidin-1-ylethyl)anilino]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-(2-pyrrolidin-1-ylethyl)anilino]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one?
The IUPAC name of (5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-(2-pyrrolidin-1-ylethyl)anilino]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one (CID 53320660) is (5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-(2-pyrrolidin-1-ylethyl)anilino]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one.
What is the SMILES notation for (5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-(2-pyrrolidin-1-ylethyl)anilino]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one?
The canonical SMILES for (5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-(2-pyrrolidin-1-ylethyl)anilino]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one is COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(CCN5CCCC5)cc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O.
What is the InChIKey of (5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-(2-pyrrolidin-1-ylethyl)anilino]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one?
The InChIKey is ODAKBQSJTXXSFD-QIXIFPRPSA-N. The full InChI is InChI=1S/C33H36N2O7/c1-38-27-13-20(14-28(39-2)32(27)36)29-22-15-25-26(42-18-41-25)16-23(22)31(24-17-40-33(37)30(24)29)34-21-7-5-19(6-8-21)9-12-35-10-3-4-11-35/h5-8,13-16,24,29-31,34,36H,3-4,9-12,17-18H2,1-2H3/t24-,29+,30-,31+/m0/s1.
What are the key properties of (5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-(2-pyrrolidin-1-ylethyl)anilino]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one?
(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-(2-pyrrolidin-1-ylethyl)anilino]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one has a molecular weight of 572.66 g/mol, XLogP of 4.86, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-(2-pyrrolidin-1-ylethyl)anilino]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one is sourced from PubChem (CID 53320660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).