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

C20H32O2 — CID 162865179

IUPAC(1R,3R,9R,14R)-9-hydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-6,10-dien-4-one
SMILESCC1=C[C@H](O)CC(C)=CCC(=O)[C@H](C)C[C@@H]2[C@@H](CC1)C2(C)C
InChIInChI=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
InChIKeySLRZCXNZPMUKSC-XMTFNYHQSA-N
MW304.47 g/mol
LogP4.68
Rot. Bonds

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 CID162865179
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(1R,3R,9R,14R)-9-hydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-6,10-dien-4-one
SMILESCC1=C[C@H](O)CC(C)=CCC(=O)[C@H](C)C[C@@H]2[C@@H](CC1)C2(C)C
InChIInChI=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
InChIKeySLRZCXNZPMUKSC-XMTFNYHQSA-N
XLogP4.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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).