(2R,3R,4R,5R)-2,4-diacetyl-5-hydroxy-3,5-dimethylcyclohexan-1-one

C12H18O4 — CID 6581825

IUPAC(2R,3R,4R,5R)-2,4-diacetyl-5-hydroxy-3,5-dimethylcyclohexan-1-one
SMILESCC(=O)[C@@H]1C(=O)C[C@@](C)(O)[C@H](C(C)=O)[C@H]1C
InChIInChI=1S/C12H18O4/c1-6-10(7(2)13)9(15)5-12(4,16)11(6)8(3)14/h6,10-11,16H,5H2,1-4H3/t6-,10+,11-,12+/m0/s1
InChIKeyOOUZLCNCRMFCPD-ODQYCLEESA-N
MW226.27 g/mol
LogP0.76
Rot. Bonds2

About (2R,3R,4R,5R)-2,4-diacetyl-5-hydroxy-3,5-dimethylcyclohexan-1-one

(2R,3R,4R,5R)-2,4-diacetyl-5-hydroxy-3,5-dimethylcyclohexan-1-one (PubChem CID 6581825) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (2R,3R,4R,5R)-2,4-diacetyl-5-hydroxy-3,5-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name(2R,3R,4R,5R)-2,4-diacetyl-5-hydroxy-3,5-dimethylcyclohexan-1-one
PubChem CID6581825
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(2R,3R,4R,5R)-2,4-diacetyl-5-hydroxy-3,5-dimethylcyclohexan-1-one
SMILESCC(=O)[C@@H]1C(=O)C[C@@](C)(O)[C@H](C(C)=O)[C@H]1C
InChIInChI=1S/C12H18O4/c1-6-10(7(2)13)9(15)5-12(4,16)11(6)8(3)14/h6,10-11,16H,5H2,1-4H3/t6-,10+,11-,12+/m0/s1
InChIKeyOOUZLCNCRMFCPD-ODQYCLEESA-N
XLogP0.76
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4R,5R)-2,4-diacetyl-5-hydroxy-3-(4-hydroxyphenyl)-5-methylcyclohexan-1-one
CID 98269638
(2R,3S,4S,5S)-2,4-diacetyl-3-(4-bromophenyl)-5-hydroxy-5-methylcyclohexan-1-one
CID 51707689
(2R,3S,4R,5R)-2,4-diacetyl-3-(4-chlorophenyl)-5-hydroxy-5-methylcyclohexan-1-one
CID 98171853
(2R,3S,4S,5R)-2,4-diacetyl-3-hexyl-5-hydroxy-5-methylcyclohexan-1-one
CID 124823118
diethyl (1R,2S,3S,4S)-4-hydroxy-2,4-dimethyl-6-oxocyclohexane-1,3-dicarboxylate
CID 7367228
(2S,3S,4S,5R)-2,4-diacetyl-3-(4-tert-butylphenyl)-5-hydroxy-5-methylcyclohexan-1-one
CID 99736150
(2R,3S,4R,5S)-2,4-diacetyl-3-(4-ethylphenyl)-5-hydroxy-5-methylcyclohexan-1-one
CID 124711480
(2R,3S,4S,5R)-2,4-diacetyl-5-hydroxy-5-methyl-3-(4-methylsulfanylphenyl)cyclohexan-1-one
CID 124720213
(2S,3S,4S,5S)-2,4-diacetyl-3-(3-fluorophenyl)-5-hydroxy-5-methylcyclohexan-1-one
CID 1356402
(2S,3R,4R,5R)-2,4-diacetyl-3-(3-fluorophenyl)-5-hydroxy-5-methylcyclohexan-1-one
CID 98182545
(2R,3S,4R,5R)-2,4-diacetyl-3-[4-(diethylamino)phenyl]-5-hydroxy-5-methylcyclohexan-1-one
CID 92640686
2,4-diacetyl-3-[4-(diethylamino)phenyl]-5-hydroxy-5-methylcyclohexan-1-one
CID 2868444

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-2,4-diacetyl-5-hydroxy-3,5-dimethylcyclohexan-1-one?
The IUPAC name of (2R,3R,4R,5R)-2,4-diacetyl-5-hydroxy-3,5-dimethylcyclohexan-1-one (CID 6581825) is (2R,3R,4R,5R)-2,4-diacetyl-5-hydroxy-3,5-dimethylcyclohexan-1-one.
What is the SMILES notation for (2R,3R,4R,5R)-2,4-diacetyl-5-hydroxy-3,5-dimethylcyclohexan-1-one?
The canonical SMILES for (2R,3R,4R,5R)-2,4-diacetyl-5-hydroxy-3,5-dimethylcyclohexan-1-one is CC(=O)[C@@H]1C(=O)C[C@@](C)(O)[C@H](C(C)=O)[C@H]1C.
What is the InChIKey of (2R,3R,4R,5R)-2,4-diacetyl-5-hydroxy-3,5-dimethylcyclohexan-1-one?
The InChIKey is OOUZLCNCRMFCPD-ODQYCLEESA-N. The full InChI is InChI=1S/C12H18O4/c1-6-10(7(2)13)9(15)5-12(4,16)11(6)8(3)14/h6,10-11,16H,5H2,1-4H3/t6-,10+,11-,12+/m0/s1.
What are the key properties of (2R,3R,4R,5R)-2,4-diacetyl-5-hydroxy-3,5-dimethylcyclohexan-1-one?
(2R,3R,4R,5R)-2,4-diacetyl-5-hydroxy-3,5-dimethylcyclohexan-1-one has a molecular weight of 226.27 g/mol, XLogP of 0.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-2,4-diacetyl-5-hydroxy-3,5-dimethylcyclohexan-1-one is sourced from PubChem (CID 6581825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).