(1S,4S,6S)-6-hydroxy-1-(4-methylpent-3-enyl)bicyclo[2.2.2]octan-2-one

C14H22O2 — CID 134948423

IUPAC(1S,4S,6S)-6-hydroxy-1-(4-methylpent-3-enyl)bicyclo[2.2.2]octan-2-one
SMILESCC(C)=CCC[C@]12CC[C@H](CC1=O)C[C@@H]2O
InChIInChI=1S/C14H22O2/c1-10(2)4-3-6-14-7-5-11(8-12(14)15)9-13(14)16/h4,11-12,15H,3,5-9H2,1-2H3/t11-,12-,14+/m0/s1
InChIKeyYDDFLQLUQKJYPU-SGMGOOAPSA-N
MW222.33 g/mol
LogP2.85
Rot. Bonds3

About (1S,4S,6S)-6-hydroxy-1-(4-methylpent-3-enyl)bicyclo[2.2.2]octan-2-one

(1S,4S,6S)-6-hydroxy-1-(4-methylpent-3-enyl)bicyclo[2.2.2]octan-2-one (PubChem CID 134948423) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (1S,4S,6S)-6-hydroxy-1-(4-methylpent-3-enyl)bicyclo[2.2.2]octan-2-one.

Molecular Properties

Compound Name(1S,4S,6S)-6-hydroxy-1-(4-methylpent-3-enyl)bicyclo[2.2.2]octan-2-one
PubChem CID134948423
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(1S,4S,6S)-6-hydroxy-1-(4-methylpent-3-enyl)bicyclo[2.2.2]octan-2-one
SMILESCC(C)=CCC[C@]12CC[C@H](CC1=O)C[C@@H]2O
InChIInChI=1S/C14H22O2/c1-10(2)4-3-6-14-7-5-11(8-12(14)15)9-13(14)16/h4,11-12,15H,3,5-9H2,1-2H3/t11-,12-,14+/m0/s1
InChIKeyYDDFLQLUQKJYPU-SGMGOOAPSA-N
XLogP2.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,4S,6S)-6-hydroxy-1-(4-methylpent-3-enyl)bicyclo[2.2.2]octan-2-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,6S)-6-hydroxy-1-(4-methylpent-3-enyl)bicyclo[2.2.2]octan-2-one?
The IUPAC name of (1S,4S,6S)-6-hydroxy-1-(4-methylpent-3-enyl)bicyclo[2.2.2]octan-2-one (CID 134948423) is (1S,4S,6S)-6-hydroxy-1-(4-methylpent-3-enyl)bicyclo[2.2.2]octan-2-one.
What is the SMILES notation for (1S,4S,6S)-6-hydroxy-1-(4-methylpent-3-enyl)bicyclo[2.2.2]octan-2-one?
The canonical SMILES for (1S,4S,6S)-6-hydroxy-1-(4-methylpent-3-enyl)bicyclo[2.2.2]octan-2-one is CC(C)=CCC[C@]12CC[C@H](CC1=O)C[C@@H]2O.
What is the InChIKey of (1S,4S,6S)-6-hydroxy-1-(4-methylpent-3-enyl)bicyclo[2.2.2]octan-2-one?
The InChIKey is YDDFLQLUQKJYPU-SGMGOOAPSA-N. The full InChI is InChI=1S/C14H22O2/c1-10(2)4-3-6-14-7-5-11(8-12(14)15)9-13(14)16/h4,11-12,15H,3,5-9H2,1-2H3/t11-,12-,14+/m0/s1.
What are the key properties of (1S,4S,6S)-6-hydroxy-1-(4-methylpent-3-enyl)bicyclo[2.2.2]octan-2-one?
(1S,4S,6S)-6-hydroxy-1-(4-methylpent-3-enyl)bicyclo[2.2.2]octan-2-one has a molecular weight of 222.33 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,6S)-6-hydroxy-1-(4-methylpent-3-enyl)bicyclo[2.2.2]octan-2-one is sourced from PubChem (CID 134948423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).