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

C27H32O5 — CID 162840955

About 1-[7-hydroxy-5-(hydroxymethyl)-7-methoxy-2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl]-3-[3-(3-hydroxyphenyl)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-hydroxyphenyl)phenyl]propan-1-one (PubChem CID 162840955) has the molecular formula C27H32O5 and a molecular weight of 436.55 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-hydroxyphenyl)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-hydroxyphenyl)phenyl]propan-1-one
• PubChem CID: 162840955
• Molecular Formula: C27H32O5
• Molecular Weight: 436.55 g/mol
• Exact Mass: 436.22
• IUPAC Name: 1-[7-hydroxy-5-(hydroxymethyl)-7-methoxy-2,2-dimethyl-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)(C1(C)C)C2(O)OC
• InChI: InChI=1S/C27H32O5/c1-17-24-21(16-28)15-26(25(17,2)3,27(24,31)32-4)23(30)12-11-18-7-5-8-19(13-18)20-9-6-10-22(29)14-20/h5-10,13-14,21,24,28-29,31H,1,11-12,15-16H2,2-4H3
• InChIKey: FUHJMCGSRIWMEM-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 86.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.55
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-hydroxyphenyl)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-hydroxyphenyl)phenyl]propan-1-one (CID 162840955) is 1-[7-hydroxy-5-(hydroxymethyl)-7-methoxy-2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl]-3-[3-(3-hydroxyphenyl)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-hydroxyphenyl)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-hydroxyphenyl)phenyl]propan-1-one is C=C1C2C(CO)CC(C(=O)CCc3cccc(-c4cccc(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-hydroxyphenyl)phenyl]propan-1-one?

The InChIKey is FUHJMCGSRIWMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O5/c1-17-24-21(16-28)15-26(25(17,2)3,27(24,31)32-4)23(30)12-11-18-7-5-8-19(13-18)20-9-6-10-22(29)14-20/h5-10,13-14,21,24,28-29,31H,1,11-12,15-16H2,2-4H3.

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-hydroxyphenyl)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-hydroxyphenyl)phenyl]propan-1-one has a molecular weight of 436.55 g/mol, XLogP of 4.11, 7 rotatable bonds, 3 hydrogen bond donors, and 5 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-hydroxyphenyl)phenyl]propan-1-one is sourced from PubChem (CID 162840955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).