(4S,6R)-4-hydroxy-6-[(2R)-7-hydroxy-6-methylhept-5-en-2-yl]-3-methylcyclohex-2-en-1-one

C15H24O3 — CID 162870579

IUPAC(4S,6R)-4-hydroxy-6-[(2R)-7-hydroxy-6-methylhept-5-en-2-yl]-3-methylcyclohex-2-en-1-one
SMILESCC(=CCC[C@@H](C)[C@H]1C[C@H](O)C(C)=CC1=O)CO
InChIInChI=1S/C15H24O3/c1-10(9-16)5-4-6-11(2)13-8-14(17)12(3)7-15(13)18/h5,7,11,13-14,16-17H,4,6,8-9H2,1-3H3/t11-,13-,14+/m1/s1
InChIKeyYORRHCZTHOSEJZ-BNOWGMLFSA-N
MW252.35 g/mol
LogP2.24
Rot. Bonds5

About (4S,6R)-4-hydroxy-6-[(2R)-7-hydroxy-6-methylhept-5-en-2-yl]-3-methylcyclohex-2-en-1-one

(4S,6R)-4-hydroxy-6-[(2R)-7-hydroxy-6-methylhept-5-en-2-yl]-3-methylcyclohex-2-en-1-one (PubChem CID 162870579) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (4S,6R)-4-hydroxy-6-[(2R)-7-hydroxy-6-methylhept-5-en-2-yl]-3-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S,6R)-4-hydroxy-6-[(2R)-7-hydroxy-6-methylhept-5-en-2-yl]-3-methylcyclohex-2-en-1-one
PubChem CID162870579
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(4S,6R)-4-hydroxy-6-[(2R)-7-hydroxy-6-methylhept-5-en-2-yl]-3-methylcyclohex-2-en-1-one
SMILESCC(=CCC[C@@H](C)[C@H]1C[C@H](O)C(C)=CC1=O)CO
InChIInChI=1S/C15H24O3/c1-10(9-16)5-4-6-11(2)13-8-14(17)12(3)7-15(13)18/h5,7,11,13-14,16-17H,4,6,8-9H2,1-3H3/t11-,13-,14+/m1/s1
InChIKeyYORRHCZTHOSEJZ-BNOWGMLFSA-N
XLogP2.24
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Vomifoliol, (+)-
CID 5280462
4-Hydroxy-3,5,5-Trimethylcyclohex-2-Enone
CID 566734
9-Epiblumenol B
CID 14135401
trans-5-Hydroxy-p-menth-1(6)-en-2-one
CID 6429209
Bisacurone
CID 14287397
15-Hydroxysolavetivone
CID 25200393
4-Hydroxy-4-(3-hydroxy-1-butenyl)-3,5,5-trimethyl-2-cyclohexen-1-one
CID 5280654
(4S)-4-((1R,2S)-2-Hydroxy-1,4-dimethyl-3-cyclohexen-1-yl)-3-(hydroxymethyl)-4-methyl-2-cyclopenten-1-one
CID 21634730
Desoxo-Narchinol A
CID 56835056
Npc111520
CID 14135402
4-(3-Hydroxybutyl)-3,5,5-trimethylcyclohex-2-en-1-one
CID 118284
cis-5-Hydroxy-p-menth-1(6)-en-2-one
CID 6429208

Frequently Asked Questions

What is the IUPAC name of (4S,6R)-4-hydroxy-6-[(2R)-7-hydroxy-6-methylhept-5-en-2-yl]-3-methylcyclohex-2-en-1-one?
The IUPAC name of (4S,6R)-4-hydroxy-6-[(2R)-7-hydroxy-6-methylhept-5-en-2-yl]-3-methylcyclohex-2-en-1-one (CID 162870579) is (4S,6R)-4-hydroxy-6-[(2R)-7-hydroxy-6-methylhept-5-en-2-yl]-3-methylcyclohex-2-en-1-one.
What is the SMILES notation for (4S,6R)-4-hydroxy-6-[(2R)-7-hydroxy-6-methylhept-5-en-2-yl]-3-methylcyclohex-2-en-1-one?
The canonical SMILES for (4S,6R)-4-hydroxy-6-[(2R)-7-hydroxy-6-methylhept-5-en-2-yl]-3-methylcyclohex-2-en-1-one is CC(=CCC[C@@H](C)[C@H]1C[C@H](O)C(C)=CC1=O)CO.
What is the InChIKey of (4S,6R)-4-hydroxy-6-[(2R)-7-hydroxy-6-methylhept-5-en-2-yl]-3-methylcyclohex-2-en-1-one?
The InChIKey is YORRHCZTHOSEJZ-BNOWGMLFSA-N. The full InChI is InChI=1S/C15H24O3/c1-10(9-16)5-4-6-11(2)13-8-14(17)12(3)7-15(13)18/h5,7,11,13-14,16-17H,4,6,8-9H2,1-3H3/t11-,13-,14+/m1/s1.
What are the key properties of (4S,6R)-4-hydroxy-6-[(2R)-7-hydroxy-6-methylhept-5-en-2-yl]-3-methylcyclohex-2-en-1-one?
(4S,6R)-4-hydroxy-6-[(2R)-7-hydroxy-6-methylhept-5-en-2-yl]-3-methylcyclohex-2-en-1-one has a molecular weight of 252.35 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-4-hydroxy-6-[(2R)-7-hydroxy-6-methylhept-5-en-2-yl]-3-methylcyclohex-2-en-1-one is sourced from PubChem (CID 162870579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).