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

C35H34O9 — CID 71541614

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

[(3aR,4S,9R,9aR)-6,7-dimethoxy-1-oxo-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-4-yl] 2-naphthalen-1-ylacetate (PubChem CID 71541614) has the molecular formula C35H34O9 and a molecular weight of 598.65 g/mol. Its IUPAC name is [(3aR,4S,9R,9aR)-6,7-dimethoxy-1-oxo-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-4-yl] 2-naphthalen-1-ylacetate.

Molecular Properties

• Compound Name: [(3aR,4S,9R,9aR)-6,7-dimethoxy-1-oxo-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-4-yl] 2-naphthalen-1-ylacetate
• PubChem CID: 71541614
• Molecular Formula: C35H34O9
• Molecular Weight: 598.65 g/mol
• Exact Mass: 598.22
• IUPAC Name: [(3aR,4S,9R,9aR)-6,7-dimethoxy-1-oxo-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-4-yl] 2-naphthalen-1-ylacetate
• SMILES: COc1cc2c(cc1OC)[C@@H](OC(=O)Cc1cccc3ccccc13)[C@H]1COC(=O)[C@@H]1[C@@H]2c1cc(OC)c(OC)c(OC)c1
• InChI: InChI=1S/C35H34O9/c1-38-26-16-23-24(17-27(26)39-2)33(44-30(36)15-20-11-8-10-19-9-6-7-12-22(19)20)25-18-43-35(37)32(25)31(23)21-13-28(40-3)34(42-5)29(14-21)41-4/h6-14,16-17,25,31-33H,15,18H2,1-5H3/t25-,31+,32-,33+/m0/s1
• InChIKey: MPIDUNOHMLTMQF-SRWWWFMASA-N
• XLogP: 5.64
• TPSA: 98.75 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.65
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,9R,9aR)-6,7-dimethoxy-1-oxo-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-4-yl] 2-naphthalen-1-ylacetate?

The IUPAC name of [(3aR,4S,9R,9aR)-6,7-dimethoxy-1-oxo-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-4-yl] 2-naphthalen-1-ylacetate (CID 71541614) is [(3aR,4S,9R,9aR)-6,7-dimethoxy-1-oxo-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-4-yl] 2-naphthalen-1-ylacetate.

What is the SMILES notation for [(3aR,4S,9R,9aR)-6,7-dimethoxy-1-oxo-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-4-yl] 2-naphthalen-1-ylacetate?

The canonical SMILES for [(3aR,4S,9R,9aR)-6,7-dimethoxy-1-oxo-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-4-yl] 2-naphthalen-1-ylacetate is COc1cc2c(cc1OC)[C@@H](OC(=O)Cc1cccc3ccccc13)[C@H]1COC(=O)[C@@H]1[C@@H]2c1cc(OC)c(OC)c(OC)c1.

What is the InChIKey of [(3aR,4S,9R,9aR)-6,7-dimethoxy-1-oxo-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-4-yl] 2-naphthalen-1-ylacetate?

The InChIKey is MPIDUNOHMLTMQF-SRWWWFMASA-N. The full InChI is InChI=1S/C35H34O9/c1-38-26-16-23-24(17-27(26)39-2)33(44-30(36)15-20-11-8-10-19-9-6-7-12-22(19)20)25-18-43-35(37)32(25)31(23)21-13-28(40-3)34(42-5)29(14-21)41-4/h6-14,16-17,25,31-33H,15,18H2,1-5H3/t25-,31+,32-,33+/m0/s1.

What are the key properties of [(3aR,4S,9R,9aR)-6,7-dimethoxy-1-oxo-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-4-yl] 2-naphthalen-1-ylacetate?

[(3aR,4S,9R,9aR)-6,7-dimethoxy-1-oxo-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-4-yl] 2-naphthalen-1-ylacetate has a molecular weight of 598.65 g/mol, XLogP of 5.64, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,4S,9R,9aR)-6,7-dimethoxy-1-oxo-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-4-yl] 2-naphthalen-1-ylacetate is sourced from PubChem (CID 71541614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).