6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-8b-ol;formic acid

C27H28O7 — CID 170732891

About 6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-8b-ol;formic acid

6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-8b-ol;formic acid (PubChem CID 170732891) has the molecular formula C27H28O7 and a molecular weight of 464.51 g/mol. Its IUPAC name is 6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-8b-ol;formic acid.

Molecular Properties

• Compound Name: 6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-8b-ol;formic acid
• PubChem CID: 170732891
• Molecular Formula: C27H28O7
• Molecular Weight: 464.51 g/mol
• Exact Mass: 464.18
• IUPAC Name: 6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-8b-ol;formic acid
• SMILES: COc1ccc(C23Oc4cc(OC)cc(OC)c4C2(O)CCC3c2ccccc2)cc1.O=CO
• InChI: InChI=1S/C26H26O5.CH2O2/c1-28-19-11-9-18(10-12-19)26-21(17-7-5-4-6-8-17)13-14-25(26,27)24-22(30-3)15-20(29-2)16-23(24)31-26;2-1-3/h4-12,15-16,21,27H,13-14H2,1-3H3;1H,(H,2,3)
• InChIKey: XKNYLZAKEMGFMT-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 94.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.51
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-8b-ol;formic acid?

The IUPAC name of 6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-8b-ol;formic acid (CID 170732891) is 6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-8b-ol;formic acid.

What is the SMILES notation for 6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-8b-ol;formic acid?

The canonical SMILES for 6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-8b-ol;formic acid is COc1ccc(C23Oc4cc(OC)cc(OC)c4C2(O)CCC3c2ccccc2)cc1.O=CO.

What is the InChIKey of 6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-8b-ol;formic acid?

The InChIKey is XKNYLZAKEMGFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O5.CH2O2/c1-28-19-11-9-18(10-12-19)26-21(17-7-5-4-6-8-17)13-14-25(26,27)24-22(30-3)15-20(29-2)16-23(24)31-26;2-1-3/h4-12,15-16,21,27H,13-14H2,1-3H3;1H,(H,2,3).

What are the key properties of 6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-8b-ol;formic acid?

6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-8b-ol;formic acid has a molecular weight of 464.51 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-8b-ol;formic acid is sourced from PubChem (CID 170732891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).