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

C24H34O5 — CID 162833160

About 1-[7-hydroxy-5-(hydroxymethyl)-7-methoxy-2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl]-3-[3-(3-hydroxypropyl)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-hydroxypropyl)phenyl]propan-1-one (PubChem CID 162833160) has the molecular formula C24H34O5 and a molecular weight of 402.53 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-hydroxypropyl)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-hydroxypropyl)phenyl]propan-1-one
• PubChem CID: 162833160
• Molecular Formula: C24H34O5
• Molecular Weight: 402.53 g/mol
• Exact Mass: 402.24
• IUPAC Name: 1-[7-hydroxy-5-(hydroxymethyl)-7-methoxy-2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl]-3-[3-(3-hydroxypropyl)phenyl]propan-1-one
• SMILES: C=C1C2C(CO)CC(C(=O)CCc3cccc(CCCO)c3)(C1(C)C)C2(O)OC
• InChI: InChI=1S/C24H34O5/c1-16-21-19(15-26)14-23(22(16,2)3,24(21,28)29-4)20(27)11-10-18-8-5-7-17(13-18)9-6-12-25/h5,7-8,13,19,21,25-26,28H,1,6,9-12,14-15H2,2-4H3
• InChIKey: FFRCUCSQSDPYGA-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 86.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.53
LogP ≤ 5	2.66
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-hydroxypropyl)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-hydroxypropyl)phenyl]propan-1-one (CID 162833160) is 1-[7-hydroxy-5-(hydroxymethyl)-7-methoxy-2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl]-3-[3-(3-hydroxypropyl)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-hydroxypropyl)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-hydroxypropyl)phenyl]propan-1-one is C=C1C2C(CO)CC(C(=O)CCc3cccc(CCCO)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-hydroxypropyl)phenyl]propan-1-one?

The InChIKey is FFRCUCSQSDPYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O5/c1-16-21-19(15-26)14-23(22(16,2)3,24(21,28)29-4)20(27)11-10-18-8-5-7-17(13-18)9-6-12-25/h5,7-8,13,19,21,25-26,28H,1,6,9-12,14-15H2,2-4H3.

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-hydroxypropyl)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-hydroxypropyl)phenyl]propan-1-one has a molecular weight of 402.53 g/mol, XLogP of 2.66, 9 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-hydroxypropyl)phenyl]propan-1-one is sourced from PubChem (CID 162833160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).