(4S,6S)-4-acetyl-4-hydroxy-3,6-dimethylcyclohex-2-en-1-one

C10H14O3 — CID 164670586

IUPAC(4S,6S)-4-acetyl-4-hydroxy-3,6-dimethylcyclohex-2-en-1-one
SMILESCC(=O)[C@]1(O)C[C@H](C)C(=O)C=C1C
InChIInChI=1S/C10H14O3/c1-6-5-10(13,8(3)11)7(2)4-9(6)12/h4,6,13H,5H2,1-3H3/t6-,10-/m0/s1
InChIKeyAHRJOQHOSFVMNY-WKEGUHRASA-N
MW182.22 g/mol
LogP0.86
Rot. Bonds1

About (4S,6S)-4-acetyl-4-hydroxy-3,6-dimethylcyclohex-2-en-1-one

(4S,6S)-4-acetyl-4-hydroxy-3,6-dimethylcyclohex-2-en-1-one (PubChem CID 164670586) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (4S,6S)-4-acetyl-4-hydroxy-3,6-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S,6S)-4-acetyl-4-hydroxy-3,6-dimethylcyclohex-2-en-1-one
PubChem CID164670586
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(4S,6S)-4-acetyl-4-hydroxy-3,6-dimethylcyclohex-2-en-1-one
SMILESCC(=O)[C@]1(O)C[C@H](C)C(=O)C=C1C
InChIInChI=1S/C10H14O3/c1-6-5-10(13,8(3)11)7(2)4-9(6)12/h4,6,13H,5H2,1-3H3/t6-,10-/m0/s1
InChIKeyAHRJOQHOSFVMNY-WKEGUHRASA-N
XLogP0.86
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-hydroxy-1-methoxy-5-methyl-4-oxocyclohex-2-ene-1-carboxylic acid
CID 22483917
6,6,7,10-tetramethyl-1,4-dioxaspiro[4.5]dec-9-en-8-one
CID 11117312
6-acetyl-3,5-dimethylcyclohex-2-en-1-one
CID 3613524
(2Z,4E)-5-(2-hydroxy-1,3-dimethyl-5-oxo-2-bicyclo[4.1.0]hept-3-enyl)-3-methylpenta-2,4-dienoic acid
CID 89052172
(2Z,4E)-5-[(1S,2S,6R)-2-hydroxy-1,3-dimethyl-5-oxo-2-bicyclo[4.1.0]hept-3-enyl]-3-methylpenta-2,4-dienoic acid
CID 10539399
5-(2-hydroxy-1,3-dimethyl-5-oxo-2-bicyclo[4.1.0]hept-3-enyl)-2,3-dimethylpenta-2,4-dienoic acid
CID 173480212
2-ethyl-5-(2-hydroxy-1,3-dimethyl-5-oxo-2-bicyclo[4.1.0]hept-3-enyl)-3-methylpenta-2,4-dienoic acid
CID 173480239
cis-(2R,6S)-4-hydroxy-2,4,6-trimethylcyclohexan-1-one
CID 91620799
3-acetyl-3,6-dihydroxypiperidin-2-one
CID 138460855
1-(1,2,6-trimethylcyclohex-2-en-1-yl)ethanone
CID 70536981
(4S,4aS,6S,8aR)-4,6-dihydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydronaphthalen-1-one
CID 51692904
(3S,5R,6R)-6,10-dimethyl-3-prop-1-en-2-ylspiro[4.5]dec-9-en-8-one
CID 42608177

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-4-acetyl-4-hydroxy-3,6-dimethylcyclohex-2-en-1-one?
The IUPAC name of (4S,6S)-4-acetyl-4-hydroxy-3,6-dimethylcyclohex-2-en-1-one (CID 164670586) is (4S,6S)-4-acetyl-4-hydroxy-3,6-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for (4S,6S)-4-acetyl-4-hydroxy-3,6-dimethylcyclohex-2-en-1-one?
The canonical SMILES for (4S,6S)-4-acetyl-4-hydroxy-3,6-dimethylcyclohex-2-en-1-one is CC(=O)[C@]1(O)C[C@H](C)C(=O)C=C1C.
What is the InChIKey of (4S,6S)-4-acetyl-4-hydroxy-3,6-dimethylcyclohex-2-en-1-one?
The InChIKey is AHRJOQHOSFVMNY-WKEGUHRASA-N. The full InChI is InChI=1S/C10H14O3/c1-6-5-10(13,8(3)11)7(2)4-9(6)12/h4,6,13H,5H2,1-3H3/t6-,10-/m0/s1.
What are the key properties of (4S,6S)-4-acetyl-4-hydroxy-3,6-dimethylcyclohex-2-en-1-one?
(4S,6S)-4-acetyl-4-hydroxy-3,6-dimethylcyclohex-2-en-1-one has a molecular weight of 182.22 g/mol, XLogP of 0.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-4-acetyl-4-hydroxy-3,6-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 164670586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).