(1R,3R,9R,14R)-9-hydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-6,10-dien-4-one

C₂₀H₃₂O₂ — CID 162865179

About (1R,3R,9R,14R)-9-hydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-6,10-dien-4-one

(1R,3R,9R,14R)-9-hydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-6,10-dien-4-one (PubChem CID 162865179) has the molecular formula C₂₀H₃₂O₂ and a molecular weight of 304.47 g/mol. Its IUPAC name is (1R,3R,9R,14R)-9-hydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-6,10-dien-4-one.

Molecular Properties

• Compound Name: (1R,3R,9R,14R)-9-hydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-6,10-dien-4-one
• PubChem CID: 162865179
• Molecular Formula: C₂₀H₃₂O₂
• Molecular Weight: 304.47 g/mol
• Exact Mass: 304.24
• IUPAC Name: (1R,3R,9R,14R)-9-hydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-6,10-dien-4-one
• SMILES: CC1=C[C@H](O)CC(C)=CCC(=O)[C@H](C)C[C@@H]2[C@@H](CC1)C2(C)C
• InChI: InChI=1S/C20H32O2/c1-13-6-8-17-18(20(17,4)5)12-15(3)19(22)9-7-14(2)11-16(21)10-13/h7,10,15-18,21H,6,8-9,11-12H2,1-5H3/t15-,16+,17-,18-/m1/s1
• InChIKey: SLRZCXNZPMUKSC-XMTFNYHQSA-N
• XLogP: 4.68
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	304.47
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3R,9R,14R)-9-hydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-6,10-dien-4-one?

The IUPAC name of (1R,3R,9R,14R)-9-hydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-6,10-dien-4-one (CID 162865179) is (1R,3R,9R,14R)-9-hydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-6,10-dien-4-one.

What is the SMILES notation for (1R,3R,9R,14R)-9-hydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-6,10-dien-4-one?

The canonical SMILES for (1R,3R,9R,14R)-9-hydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-6,10-dien-4-one is CC1=C[C@H](O)CC(C)=CCC(=O)[C@H](C)C[C@@H]2[C@@H](CC1)C2(C)C.

What is the InChIKey of (1R,3R,9R,14R)-9-hydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-6,10-dien-4-one?

The InChIKey is SLRZCXNZPMUKSC-XMTFNYHQSA-N. The full InChI is InChI=1S/C20H32O2/c1-13-6-8-17-18(20(17,4)5)12-15(3)19(22)9-7-14(2)11-16(21)10-13/h7,10,15-18,21H,6,8-9,11-12H2,1-5H3/t15-,16+,17-,18-/m1/s1.

What are the key properties of (1R,3R,9R,14R)-9-hydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-6,10-dien-4-one?

(1R,3R,9R,14R)-9-hydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-6,10-dien-4-one has a molecular weight of 304.47 g/mol, XLogP of 4.68, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R,9R,14R)-9-hydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-6,10-dien-4-one is sourced from PubChem (CID 162865179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162865179 — identifiers, structure, computed properties (public domain)

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