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

C31H38O4 — CID 162835363

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

1-[2-cyclopentyl-5-(hydroxymethyl)-7-methoxy-2-methyl-3-methylidene-1-bicyclo[2.2.1]heptanyl]-3-[3-(3-hydroxyphenyl)phenyl]propan-1-one (PubChem CID 162835363) has the molecular formula C31H38O4 and a molecular weight of 474.64 g/mol. Its IUPAC name is 1-[2-cyclopentyl-5-(hydroxymethyl)-7-methoxy-2-methyl-3-methylidene-1-bicyclo[2.2.1]heptanyl]-3-[3-(3-hydroxyphenyl)phenyl]propan-1-one.

Molecular Properties

• Compound Name: 1-[2-cyclopentyl-5-(hydroxymethyl)-7-methoxy-2-methyl-3-methylidene-1-bicyclo[2.2.1]heptanyl]-3-[3-(3-hydroxyphenyl)phenyl]propan-1-one
• PubChem CID: 162835363
• Molecular Formula: C31H38O4
• Molecular Weight: 474.64 g/mol
• Exact Mass: 474.28
• IUPAC Name: 1-[2-cyclopentyl-5-(hydroxymethyl)-7-methoxy-2-methyl-3-methylidene-1-bicyclo[2.2.1]heptanyl]-3-[3-(3-hydroxyphenyl)phenyl]propan-1-one
• SMILES: C=C1C2C(CO)CC(C(=O)CCc3cccc(-c4cccc(O)c4)c3)(C2OC)C1(C)C1CCCC1
• InChI: InChI=1S/C31H38O4/c1-20-28-24(19-32)18-31(29(28)35-3,30(20,2)25-11-4-5-12-25)27(34)15-14-21-8-6-9-22(16-21)23-10-7-13-26(33)17-23/h6-10,13,16-17,24-25,28-29,32-33H,1,4-5,11-12,14-15,18-19H2,2-3H3
• InChIKey: KTFQDCUKNOMFKL-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.64
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[2-cyclopentyl-5-(hydroxymethyl)-7-methoxy-2-methyl-3-methylidene-1-bicyclo[2.2.1]heptanyl]-3-[3-(3-hydroxyphenyl)phenyl]propan-1-one (CID 162835363) is 1-[2-cyclopentyl-5-(hydroxymethyl)-7-methoxy-2-methyl-3-methylidene-1-bicyclo[2.2.1]heptanyl]-3-[3-(3-hydroxyphenyl)phenyl]propan-1-one.

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

The canonical SMILES for 1-[2-cyclopentyl-5-(hydroxymethyl)-7-methoxy-2-methyl-3-methylidene-1-bicyclo[2.2.1]heptanyl]-3-[3-(3-hydroxyphenyl)phenyl]propan-1-one is C=C1C2C(CO)CC(C(=O)CCc3cccc(-c4cccc(O)c4)c3)(C2OC)C1(C)C1CCCC1.

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

The InChIKey is KTFQDCUKNOMFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38O4/c1-20-28-24(19-32)18-31(29(28)35-3,30(20,2)25-11-4-5-12-25)27(34)15-14-21-8-6-9-22(16-21)23-10-7-13-26(33)17-23/h6-10,13,16-17,24-25,28-29,32-33H,1,4-5,11-12,14-15,18-19H2,2-3H3.

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

1-[2-cyclopentyl-5-(hydroxymethyl)-7-methoxy-2-methyl-3-methylidene-1-bicyclo[2.2.1]heptanyl]-3-[3-(3-hydroxyphenyl)phenyl]propan-1-one has a molecular weight of 474.64 g/mol, XLogP of 5.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-cyclopentyl-5-(hydroxymethyl)-7-methoxy-2-methyl-3-methylidene-1-bicyclo[2.2.1]heptanyl]-3-[3-(3-hydroxyphenyl)phenyl]propan-1-one is sourced from PubChem (CID 162835363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).