(5aR,8aR,9R)-9-(3,4-dimethoxyphenyl)-4-methoxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one

C22H22O7 — CID 5458246

IUPAC(5aR,8aR,9R)-9-(3,4-dimethoxyphenyl)-4-methoxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
SMILESCOc1ccc([C@@H]2c3cc4c(c(OC)c3C[C@H]3COC(=O)[C@@H]32)OCO4)cc1OC
InChIInChI=1S/C22H22O7/c1-24-15-5-4-11(7-16(15)25-2)18-13-8-17-21(29-10-28-17)20(26-3)14(13)6-12-9-27-22(23)19(12)18/h4-5,7-8,12,18-19H,6,9-10H2,1-3H3/t12-,18+,19-/m0/s1
InChIKeyMLANVLKQFOVBHC-RQUSPXKASA-N
MW398.41 g/mol
LogP2.92
Rot. Bonds4

About (5aR,8aR,9R)-9-(3,4-dimethoxyphenyl)-4-methoxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one

(5aR,8aR,9R)-9-(3,4-dimethoxyphenyl)-4-methoxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one (PubChem CID 5458246) has the molecular formula C22H22O7 and a molecular weight of 398.41 g/mol. Its IUPAC name is (5aR,8aR,9R)-9-(3,4-dimethoxyphenyl)-4-methoxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one.

Molecular Properties

Compound Name(5aR,8aR,9R)-9-(3,4-dimethoxyphenyl)-4-methoxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
PubChem CID5458246
Molecular FormulaC22H22O7
Molecular Weight398.41 g/mol
Exact Mass398.14
IUPAC Name(5aR,8aR,9R)-9-(3,4-dimethoxyphenyl)-4-methoxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
SMILESCOc1ccc([C@@H]2c3cc4c(c(OC)c3C[C@H]3COC(=O)[C@@H]32)OCO4)cc1OC
InChIInChI=1S/C22H22O7/c1-24-15-5-4-11(7-16(15)25-2)18-13-8-17-21(29-10-28-17)20(26-3)14(13)6-12-9-27-22(23)19(12)18/h4-5,7-8,12,18-19H,6,9-10H2,1-3H3/t12-,18+,19-/m0/s1
InChIKeyMLANVLKQFOVBHC-RQUSPXKASA-N
XLogP2.92
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (5aR,8aR,9R)-9-(3,4-dimethoxyphenyl)-4-methoxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-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,8aR,9R)-9-(3,4-dimethoxyphenyl)-4-methoxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one?
The IUPAC name of (5aR,8aR,9R)-9-(3,4-dimethoxyphenyl)-4-methoxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one (CID 5458246) is (5aR,8aR,9R)-9-(3,4-dimethoxyphenyl)-4-methoxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one.
What is the SMILES notation for (5aR,8aR,9R)-9-(3,4-dimethoxyphenyl)-4-methoxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one?
The canonical SMILES for (5aR,8aR,9R)-9-(3,4-dimethoxyphenyl)-4-methoxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one is COc1ccc([C@@H]2c3cc4c(c(OC)c3C[C@H]3COC(=O)[C@@H]32)OCO4)cc1OC.
What is the InChIKey of (5aR,8aR,9R)-9-(3,4-dimethoxyphenyl)-4-methoxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one?
The InChIKey is MLANVLKQFOVBHC-RQUSPXKASA-N. The full InChI is InChI=1S/C22H22O7/c1-24-15-5-4-11(7-16(15)25-2)18-13-8-17-21(29-10-28-17)20(26-3)14(13)6-12-9-27-22(23)19(12)18/h4-5,7-8,12,18-19H,6,9-10H2,1-3H3/t12-,18+,19-/m0/s1.
What are the key properties of (5aR,8aR,9R)-9-(3,4-dimethoxyphenyl)-4-methoxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one?
(5aR,8aR,9R)-9-(3,4-dimethoxyphenyl)-4-methoxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one has a molecular weight of 398.41 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,8aR,9R)-9-(3,4-dimethoxyphenyl)-4-methoxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one is sourced from PubChem (CID 5458246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).