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

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

1-[2-cyclohexyl-7-hydroxy-5-(hydroxymethyl)-7-methoxy-2-methyl-3-methylidene-1-bicyclo[2.2.1]heptanyl]-3-[3-(3-hydroxyphenyl)phenyl]propan-1-one (PubChem CID 163080328) has the molecular formula C32H40O5 and a molecular weight of 504.67 g/mol. Its IUPAC name is 1-[2-cyclohexyl-7-hydroxy-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-cyclohexyl-7-hydroxy-5-(hydroxymethyl)-7-methoxy-2-methyl-3-methylidene-1-bicyclo[2.2.1]heptanyl]-3-[3-(3-hydroxyphenyl)phenyl]propan-1-one
PubChem CID	163080328
Molecular Formula	C32H40O5
Molecular Weight	504.67 g/mol
Exact Mass	504.29
IUPAC Name	1-[2-cyclohexyl-7-hydroxy-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)(C2(O)OC)C1(C)C1CCCCC1
InChI	InChI=1S/C32H40O5/c1-21-29-25(20-33)19-31(32(29,36)37-3,30(21,2)26-12-5-4-6-13-26)28(35)16-15-22-9-7-10-23(17-22)24-11-8-14-27(34)18-24/h7-11,14,17-18,25-26,29,33-34,36H,1,4-6,12-13,15-16,19-20H2,2-3H3
InChIKey	BRCPZHGLWGUZPP-UHFFFAOYSA-N
XLogP	5.67
TPSA	86.99 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.67
LogP ≤ 5	5.67
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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[2-cyclohexyl-7-hydroxy-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-cyclohexyl-7-hydroxy-5-(hydroxymethyl)-7-methoxy-2-methyl-3-methylidene-1-bicyclo[2.2.1]heptanyl]-3-[3-(3-hydroxyphenyl)phenyl]propan-1-one (CID 163080328) is 1-[2-cyclohexyl-7-hydroxy-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-cyclohexyl-7-hydroxy-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-cyclohexyl-7-hydroxy-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)(C2(O)OC)C1(C)C1CCCCC1.

What is the InChIKey of 1-[2-cyclohexyl-7-hydroxy-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 BRCPZHGLWGUZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40O5/c1-21-29-25(20-33)19-31(32(29,36)37-3,30(21,2)26-12-5-4-6-13-26)28(35)16-15-22-9-7-10-23(17-22)24-11-8-14-27(34)18-24/h7-11,14,17-18,25-26,29,33-34,36H,1,4-6,12-13,15-16,19-20H2,2-3H3.

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

1-[2-cyclohexyl-7-hydroxy-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 504.67 g/mol, XLogP of 5.67, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-cyclohexyl-7-hydroxy-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 163080328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).