[(3aR,4R,9R,9aR)-6,7-dimethoxy-1-oxo-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-4-yl] 4-methylbenzoate

C31H32O9 — CID 71541415

IUPAC[(3aR,4R,9R,9aR)-6,7-dimethoxy-1-oxo-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-4-yl] 4-methylbenzoate
SMILESCOc1cc2c(cc1OC)[C@H](OC(=O)c1ccc(C)cc1)[C@H]1COC(=O)[C@@H]1[C@@H]2c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C31H32O9/c1-16-7-9-17(10-8-16)30(32)40-28-20-14-23(35-3)22(34-2)13-19(20)26(27-21(28)15-39-31(27)33)18-11-24(36-4)29(38-6)25(12-18)37-5/h7-14,21,26-28H,15H2,1-6H3/t21-,26+,27-,28-/m0/s1
InChIKeyZLXJDJZUDGZVFB-RGVCCXDYSA-N
MW548.59 g/mol
LogP4.87
Rot. Bonds8

About [(3aR,4R,9R,9aR)-6,7-dimethoxy-1-oxo-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-4-yl] 4-methylbenzoate

[(3aR,4R,9R,9aR)-6,7-dimethoxy-1-oxo-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-4-yl] 4-methylbenzoate (PubChem CID 71541415) has the molecular formula C31H32O9 and a molecular weight of 548.59 g/mol. Its IUPAC name is [(3aR,4R,9R,9aR)-6,7-dimethoxy-1-oxo-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-4-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[(3aR,4R,9R,9aR)-6,7-dimethoxy-1-oxo-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-4-yl] 4-methylbenzoate
PubChem CID71541415
Molecular FormulaC31H32O9
Molecular Weight548.59 g/mol
Exact Mass548.20
IUPAC Name[(3aR,4R,9R,9aR)-6,7-dimethoxy-1-oxo-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-4-yl] 4-methylbenzoate
SMILESCOc1cc2c(cc1OC)[C@H](OC(=O)c1ccc(C)cc1)[C@H]1COC(=O)[C@@H]1[C@@H]2c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C31H32O9/c1-16-7-9-17(10-8-16)30(32)40-28-20-14-23(35-3)22(34-2)13-19(20)26(27-21(28)15-39-31(27)33)18-11-24(36-4)29(38-6)25(12-18)37-5/h7-14,21,26-28H,15H2,1-6H3/t21-,26+,27-,28-/m0/s1
InChIKeyZLXJDJZUDGZVFB-RGVCCXDYSA-N
XLogP4.87
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.59
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [(3aR,4R,9R,9aR)-6,7-dimethoxy-1-oxo-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-4-yl] 4-methylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,9R,9aR)-6,7-dimethoxy-1-oxo-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-4-yl] 4-methylbenzoate?
The IUPAC name of [(3aR,4R,9R,9aR)-6,7-dimethoxy-1-oxo-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-4-yl] 4-methylbenzoate (CID 71541415) is [(3aR,4R,9R,9aR)-6,7-dimethoxy-1-oxo-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-4-yl] 4-methylbenzoate.
What is the SMILES notation for [(3aR,4R,9R,9aR)-6,7-dimethoxy-1-oxo-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-4-yl] 4-methylbenzoate?
The canonical SMILES for [(3aR,4R,9R,9aR)-6,7-dimethoxy-1-oxo-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-4-yl] 4-methylbenzoate is COc1cc2c(cc1OC)[C@H](OC(=O)c1ccc(C)cc1)[C@H]1COC(=O)[C@@H]1[C@@H]2c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of [(3aR,4R,9R,9aR)-6,7-dimethoxy-1-oxo-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-4-yl] 4-methylbenzoate?
The InChIKey is ZLXJDJZUDGZVFB-RGVCCXDYSA-N. The full InChI is InChI=1S/C31H32O9/c1-16-7-9-17(10-8-16)30(32)40-28-20-14-23(35-3)22(34-2)13-19(20)26(27-21(28)15-39-31(27)33)18-11-24(36-4)29(38-6)25(12-18)37-5/h7-14,21,26-28H,15H2,1-6H3/t21-,26+,27-,28-/m0/s1.
What are the key properties of [(3aR,4R,9R,9aR)-6,7-dimethoxy-1-oxo-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-4-yl] 4-methylbenzoate?
[(3aR,4R,9R,9aR)-6,7-dimethoxy-1-oxo-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-4-yl] 4-methylbenzoate has a molecular weight of 548.59 g/mol, XLogP of 4.87, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,9R,9aR)-6,7-dimethoxy-1-oxo-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-4-yl] 4-methylbenzoate is sourced from PubChem (CID 71541415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).