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

C15H22O3 — CID 163187680

IUPAC(6S)-6-[(2S,3R)-3-hydroxy-6-methyl-4-oxohept-5-en-2-yl]-3-methylcyclohex-2-en-1-one
SMILESCC(C)=CC(=O)[C@H](O)[C@@H](C)[C@@H]1CCC(C)=CC1=O
InChIInChI=1S/C15H22O3/c1-9(2)7-14(17)15(18)11(4)12-6-5-10(3)8-13(12)16/h7-8,11-12,15,18H,5-6H2,1-4H3/t11-,12-,15+/m0/s1
InChIKeyFDHKMSTZGVPARH-SLEUVZQESA-N
MW250.34 g/mol
LogP2.44
Rot. Bonds4

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

(6S)-6-[(2S,3R)-3-hydroxy-6-methyl-4-oxohept-5-en-2-yl]-3-methylcyclohex-2-en-1-one (PubChem CID 163187680) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (6S)-6-[(2S,3R)-3-hydroxy-6-methyl-4-oxohept-5-en-2-yl]-3-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(6S)-6-[(2S,3R)-3-hydroxy-6-methyl-4-oxohept-5-en-2-yl]-3-methylcyclohex-2-en-1-one
PubChem CID163187680
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(6S)-6-[(2S,3R)-3-hydroxy-6-methyl-4-oxohept-5-en-2-yl]-3-methylcyclohex-2-en-1-one
SMILESCC(C)=CC(=O)[C@H](O)[C@@H](C)[C@@H]1CCC(C)=CC1=O
InChIInChI=1S/C15H22O3/c1-9(2)7-14(17)15(18)11(4)12-6-5-10(3)8-13(12)16/h7-8,11-12,15,18H,5-6H2,1-4H3/t11-,12-,15+/m0/s1
InChIKeyFDHKMSTZGVPARH-SLEUVZQESA-N
XLogP2.44
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (6S)-6-[(2S,3R)-3-hydroxy-6-methyl-4-oxohept-5-en-2-yl]-3-methylcyclohex-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

4-(3-Hydroxybutyl)-3,5,5-trimethylcyclohex-2-en-1-one
CID 118284
3-epi-Perforenone A
CID 639667
9-Hydroxy-3-epi-perforenone A
CID 10890333
Robinlin
CID 10397832
(1R,2R,4E,9S)-2-Hydroxy-4,11,11-trimethyl-8-methylenebicyclo[7.2.0]undec-4-en-3-one
CID 44593338
2-Cyclohexen-1-one, 6-hydroxy-2-methyl-5-(1-methylethyl)-
CID 72993385
7-Hydroxy-6,10-dimethyl-3-prop-1-en-2-ylspiro[4.5]dec-9-en-8-one
CID 15601421
3-Hydroxysolavetivone
CID 15601422
Buddledin B
CID 5384207
Cyperusol B2
CID 11310916
Cyperusol B1
CID 11368366
Sch 725432
CID 45270510

Frequently Asked Questions

What is the IUPAC name of (6S)-6-[(2S,3R)-3-hydroxy-6-methyl-4-oxohept-5-en-2-yl]-3-methylcyclohex-2-en-1-one?
The IUPAC name of (6S)-6-[(2S,3R)-3-hydroxy-6-methyl-4-oxohept-5-en-2-yl]-3-methylcyclohex-2-en-1-one (CID 163187680) is (6S)-6-[(2S,3R)-3-hydroxy-6-methyl-4-oxohept-5-en-2-yl]-3-methylcyclohex-2-en-1-one.
What is the SMILES notation for (6S)-6-[(2S,3R)-3-hydroxy-6-methyl-4-oxohept-5-en-2-yl]-3-methylcyclohex-2-en-1-one?
The canonical SMILES for (6S)-6-[(2S,3R)-3-hydroxy-6-methyl-4-oxohept-5-en-2-yl]-3-methylcyclohex-2-en-1-one is CC(C)=CC(=O)[C@H](O)[C@@H](C)[C@@H]1CCC(C)=CC1=O.
What is the InChIKey of (6S)-6-[(2S,3R)-3-hydroxy-6-methyl-4-oxohept-5-en-2-yl]-3-methylcyclohex-2-en-1-one?
The InChIKey is FDHKMSTZGVPARH-SLEUVZQESA-N. The full InChI is InChI=1S/C15H22O3/c1-9(2)7-14(17)15(18)11(4)12-6-5-10(3)8-13(12)16/h7-8,11-12,15,18H,5-6H2,1-4H3/t11-,12-,15+/m0/s1.
What are the key properties of (6S)-6-[(2S,3R)-3-hydroxy-6-methyl-4-oxohept-5-en-2-yl]-3-methylcyclohex-2-en-1-one?
(6S)-6-[(2S,3R)-3-hydroxy-6-methyl-4-oxohept-5-en-2-yl]-3-methylcyclohex-2-en-1-one has a molecular weight of 250.34 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[(2S,3R)-3-hydroxy-6-methyl-4-oxohept-5-en-2-yl]-3-methylcyclohex-2-en-1-one is sourced from PubChem (CID 163187680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).