1-[7-hydroxy-5-(hydroxymethyl)-7-methoxy-2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl]-3-[3-[3-hydroxy-4-[(4-hydroxyphenyl)methyl]phenyl]phenyl]propan-1-one

C34H38O6 — CID 162999461

About 1-[7-hydroxy-5-(hydroxymethyl)-7-methoxy-2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl]-3-[3-[3-hydroxy-4-[(4-hydroxyphenyl)methyl]phenyl]phenyl]propan-1-one

1-[7-hydroxy-5-(hydroxymethyl)-7-methoxy-2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl]-3-[3-[3-hydroxy-4-[(4-hydroxyphenyl)methyl]phenyl]phenyl]propan-1-one (PubChem CID 162999461) has the molecular formula C34H38O6 and a molecular weight of 542.67 g/mol. Its IUPAC name is 1-[7-hydroxy-5-(hydroxymethyl)-7-methoxy-2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl]-3-[3-[3-hydroxy-4-[(4-hydroxyphenyl)methyl]phenyl]phenyl]propan-1-one.

Molecular Properties

• Compound Name: 1-[7-hydroxy-5-(hydroxymethyl)-7-methoxy-2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl]-3-[3-[3-hydroxy-4-[(4-hydroxyphenyl)methyl]phenyl]phenyl]propan-1-one
• PubChem CID: 162999461
• Molecular Formula: C34H38O6
• Molecular Weight: 542.67 g/mol
• Exact Mass: 542.27
• IUPAC Name: 1-[7-hydroxy-5-(hydroxymethyl)-7-methoxy-2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl]-3-[3-[3-hydroxy-4-[(4-hydroxyphenyl)methyl]phenyl]phenyl]propan-1-one
• SMILES: C=C1C2C(CO)CC(C(=O)CCc3cccc(-c4ccc(Cc5ccc(O)cc5)c(O)c4)c3)(C1(C)C)C2(O)OC
• InChI: InChI=1S/C34H38O6/c1-21-31-27(20-35)19-33(32(21,2)3,34(31,39)40-4)30(38)15-10-22-6-5-7-24(16-22)25-11-12-26(29(37)18-25)17-23-8-13-28(36)14-9-23/h5-9,11-14,16,18,27,31,35-37,39H,1,10,15,17,19-20H2,2-4H3
• InChIKey: CRSJQTDWGPAMSH-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 107.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.67
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[7-hydroxy-5-(hydroxymethyl)-7-methoxy-2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl]-3-[3-[3-hydroxy-4-[(4-hydroxyphenyl)methyl]phenyl]phenyl]propan-1-one?

The IUPAC name of 1-[7-hydroxy-5-(hydroxymethyl)-7-methoxy-2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl]-3-[3-[3-hydroxy-4-[(4-hydroxyphenyl)methyl]phenyl]phenyl]propan-1-one (CID 162999461) is 1-[7-hydroxy-5-(hydroxymethyl)-7-methoxy-2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl]-3-[3-[3-hydroxy-4-[(4-hydroxyphenyl)methyl]phenyl]phenyl]propan-1-one.

What is the SMILES notation for 1-[7-hydroxy-5-(hydroxymethyl)-7-methoxy-2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl]-3-[3-[3-hydroxy-4-[(4-hydroxyphenyl)methyl]phenyl]phenyl]propan-1-one?

The canonical SMILES for 1-[7-hydroxy-5-(hydroxymethyl)-7-methoxy-2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl]-3-[3-[3-hydroxy-4-[(4-hydroxyphenyl)methyl]phenyl]phenyl]propan-1-one is C=C1C2C(CO)CC(C(=O)CCc3cccc(-c4ccc(Cc5ccc(O)cc5)c(O)c4)c3)(C1(C)C)C2(O)OC.

What is the InChIKey of 1-[7-hydroxy-5-(hydroxymethyl)-7-methoxy-2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl]-3-[3-[3-hydroxy-4-[(4-hydroxyphenyl)methyl]phenyl]phenyl]propan-1-one?

The InChIKey is CRSJQTDWGPAMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38O6/c1-21-31-27(20-35)19-33(32(21,2)3,34(31,39)40-4)30(38)15-10-22-6-5-7-24(16-22)25-11-12-26(29(37)18-25)17-23-8-13-28(36)14-9-23/h5-9,11-14,16,18,27,31,35-37,39H,1,10,15,17,19-20H2,2-4H3.

What are the key properties of 1-[7-hydroxy-5-(hydroxymethyl)-7-methoxy-2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl]-3-[3-[3-hydroxy-4-[(4-hydroxyphenyl)methyl]phenyl]phenyl]propan-1-one?

1-[7-hydroxy-5-(hydroxymethyl)-7-methoxy-2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl]-3-[3-[3-hydroxy-4-[(4-hydroxyphenyl)methyl]phenyl]phenyl]propan-1-one has a molecular weight of 542.67 g/mol, XLogP of 5.40, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-hydroxy-5-(hydroxymethyl)-7-methoxy-2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl]-3-[3-[3-hydroxy-4-[(4-hydroxyphenyl)methyl]phenyl]phenyl]propan-1-one is sourced from PubChem (CID 162999461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).