(5aR,8aS,9R)-7,9-bis(3,4,5-trimethoxyphenyl)-6,8,8a,9-tetrahydro-5aH-[1,3]benzodioxolo[5,6-f]isoindol-5-one

C31H33NO9 — CID 101426657

IUPAC(5aR,8aS,9R)-7,9-bis(3,4,5-trimethoxyphenyl)-6,8,8a,9-tetrahydro-5aH-[1,3]benzodioxolo[5,6-f]isoindol-5-one
SMILESCOc1cc([C@@H]2c3cc4c(cc3C(=O)[C@H]3CN(c5cc(OC)c(OC)c(OC)c5)C[C@@H]23)OCO4)cc(OC)c1OC
InChIInChI=1S/C31H33NO9/c1-34-24-7-16(8-25(35-2)30(24)38-5)28-18-11-22-23(41-15-40-22)12-19(18)29(33)21-14-32(13-20(21)28)17-9-26(36-3)31(39-6)27(10-17)37-4/h7-12,20-21,28H,13-15H2,1-6H3/t20-,21+,28-/m1/s1
InChIKeyOIBPSLFDWPWZBV-PHVLTXCSSA-N
MW563.60 g/mol
LogP4.55
Rot. Bonds8

About (5aR,8aS,9R)-7,9-bis(3,4,5-trimethoxyphenyl)-6,8,8a,9-tetrahydro-5aH-[1,3]benzodioxolo[5,6-f]isoindol-5-one

(5aR,8aS,9R)-7,9-bis(3,4,5-trimethoxyphenyl)-6,8,8a,9-tetrahydro-5aH-[1,3]benzodioxolo[5,6-f]isoindol-5-one (PubChem CID 101426657) has the molecular formula C31H33NO9 and a molecular weight of 563.60 g/mol. Its IUPAC name is (5aR,8aS,9R)-7,9-bis(3,4,5-trimethoxyphenyl)-6,8,8a,9-tetrahydro-5aH-[1,3]benzodioxolo[5,6-f]isoindol-5-one.

Molecular Properties

Compound Name(5aR,8aS,9R)-7,9-bis(3,4,5-trimethoxyphenyl)-6,8,8a,9-tetrahydro-5aH-[1,3]benzodioxolo[5,6-f]isoindol-5-one
PubChem CID101426657
Molecular FormulaC31H33NO9
Molecular Weight563.60 g/mol
Exact Mass563.22
IUPAC Name(5aR,8aS,9R)-7,9-bis(3,4,5-trimethoxyphenyl)-6,8,8a,9-tetrahydro-5aH-[1,3]benzodioxolo[5,6-f]isoindol-5-one
SMILESCOc1cc([C@@H]2c3cc4c(cc3C(=O)[C@H]3CN(c5cc(OC)c(OC)c(OC)c5)C[C@@H]23)OCO4)cc(OC)c1OC
InChIInChI=1S/C31H33NO9/c1-34-24-7-16(8-25(35-2)30(24)38-5)28-18-11-22-23(41-15-40-22)12-19(18)29(33)21-14-32(13-20(21)28)17-9-26(36-3)31(39-6)27(10-17)37-4/h7-12,20-21,28H,13-15H2,1-6H3/t20-,21+,28-/m1/s1
InChIKeyOIBPSLFDWPWZBV-PHVLTXCSSA-N
XLogP4.55
TPSA94.15 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.60
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze (5aR,8aS,9R)-7,9-bis(3,4,5-trimethoxyphenyl)-6,8,8a,9-tetrahydro-5aH-[1,3]benzodioxolo[5,6-f]isoindol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5aR,8aS,9R)-7,9-bis(3,4,5-trimethoxyphenyl)-6,8,8a,9-tetrahydro-5aH-[1,3]benzodioxolo[5,6-f]isoindol-5-one?
The IUPAC name of (5aR,8aS,9R)-7,9-bis(3,4,5-trimethoxyphenyl)-6,8,8a,9-tetrahydro-5aH-[1,3]benzodioxolo[5,6-f]isoindol-5-one (CID 101426657) is (5aR,8aS,9R)-7,9-bis(3,4,5-trimethoxyphenyl)-6,8,8a,9-tetrahydro-5aH-[1,3]benzodioxolo[5,6-f]isoindol-5-one.
What is the SMILES notation for (5aR,8aS,9R)-7,9-bis(3,4,5-trimethoxyphenyl)-6,8,8a,9-tetrahydro-5aH-[1,3]benzodioxolo[5,6-f]isoindol-5-one?
The canonical SMILES for (5aR,8aS,9R)-7,9-bis(3,4,5-trimethoxyphenyl)-6,8,8a,9-tetrahydro-5aH-[1,3]benzodioxolo[5,6-f]isoindol-5-one is COc1cc([C@@H]2c3cc4c(cc3C(=O)[C@H]3CN(c5cc(OC)c(OC)c(OC)c5)C[C@@H]23)OCO4)cc(OC)c1OC.
What is the InChIKey of (5aR,8aS,9R)-7,9-bis(3,4,5-trimethoxyphenyl)-6,8,8a,9-tetrahydro-5aH-[1,3]benzodioxolo[5,6-f]isoindol-5-one?
The InChIKey is OIBPSLFDWPWZBV-PHVLTXCSSA-N. The full InChI is InChI=1S/C31H33NO9/c1-34-24-7-16(8-25(35-2)30(24)38-5)28-18-11-22-23(41-15-40-22)12-19(18)29(33)21-14-32(13-20(21)28)17-9-26(36-3)31(39-6)27(10-17)37-4/h7-12,20-21,28H,13-15H2,1-6H3/t20-,21+,28-/m1/s1.
What are the key properties of (5aR,8aS,9R)-7,9-bis(3,4,5-trimethoxyphenyl)-6,8,8a,9-tetrahydro-5aH-[1,3]benzodioxolo[5,6-f]isoindol-5-one?
(5aR,8aS,9R)-7,9-bis(3,4,5-trimethoxyphenyl)-6,8,8a,9-tetrahydro-5aH-[1,3]benzodioxolo[5,6-f]isoindol-5-one has a molecular weight of 563.60 g/mol, XLogP of 4.55, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,8aS,9R)-7,9-bis(3,4,5-trimethoxyphenyl)-6,8,8a,9-tetrahydro-5aH-[1,3]benzodioxolo[5,6-f]isoindol-5-one is sourced from PubChem (CID 101426657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).