(6R)-4-(hydroxymethyl)-2,6-dimethyl-6-(2-oxopropyl)cyclohexa-2,4-dien-1-one

C12H16O3 — CID 102426542

IUPAC(6R)-4-(hydroxymethyl)-2,6-dimethyl-6-(2-oxopropyl)cyclohexa-2,4-dien-1-one
SMILESCC(=O)C[C@]1(C)C=C(CO)C=C(C)C1=O
InChIInChI=1S/C12H16O3/c1-8-4-10(7-13)6-12(3,11(8)15)5-9(2)14/h4,6,13H,5,7H2,1-3H3/t12-/m1/s1
InChIKeyNGOFSUWGVKFPOU-GFCCVEGCSA-N
MW208.26 g/mol
LogP1.42
Rot. Bonds3

About (6R)-4-(hydroxymethyl)-2,6-dimethyl-6-(2-oxopropyl)cyclohexa-2,4-dien-1-one

(6R)-4-(hydroxymethyl)-2,6-dimethyl-6-(2-oxopropyl)cyclohexa-2,4-dien-1-one (PubChem CID 102426542) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (6R)-4-(hydroxymethyl)-2,6-dimethyl-6-(2-oxopropyl)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name(6R)-4-(hydroxymethyl)-2,6-dimethyl-6-(2-oxopropyl)cyclohexa-2,4-dien-1-one
PubChem CID102426542
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(6R)-4-(hydroxymethyl)-2,6-dimethyl-6-(2-oxopropyl)cyclohexa-2,4-dien-1-one
SMILESCC(=O)C[C@]1(C)C=C(CO)C=C(C)C1=O
InChIInChI=1S/C12H16O3/c1-8-4-10(7-13)6-12(3,11(8)15)5-9(2)14/h4,6,13H,5,7H2,1-3H3/t12-/m1/s1
InChIKeyNGOFSUWGVKFPOU-GFCCVEGCSA-N
XLogP1.42
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (6R)-4-(hydroxymethyl)-2,6-dimethyl-6-(2-oxopropyl)cyclohexa-2,4-dien-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6S)-4-(hydroxymethyl)-2,6-dimethyl-6-(2-oxopropyl)cyclohexa-2,4-dien-1-one
CID 102426541
4-(hydroxymethyl)-2,6-dimethyl-6-(phenylmethoxymethyl)cyclohexa-2,4-dien-1-one
CID 14568585
[3-[(3-acetyloxy-3,5-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] acetate
CID 11516264
3,5-dimethyl-5-(2-oxopropyl)furan-2-one
CID 12997058
6-[(2Z)-3,7-dimethylocta-2,6-dienyl]-2,4,6-trimethylcyclohexa-2,4-dien-1-one
CID 177412963
2-methyl-2-(2-oxopropyl)-1H-indol-3-one
CID 121014651
2-methyl-2-(2-oxopropyl)cyclopentane-1,3-dione
CID 12546161
[(1S)-1,2,5-trimethyl-6-oxocyclohexa-2,4-dien-1-yl]methyl acetate
CID 122228710
trans-(2R,6R)-2,6-dimethyl-2,6-bis(2-oxopropyl)cyclohexan-1-one
CID 10900691
3-hydroxy-9,11,11-trimethyl-3-(2-oxopropyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one
CID 162368663
methyl 3-oxo-2-(2-oxopropyl)-1H-indene-2-carboxylate
CID 134850202
4-methoxy-2,6,6-trimethylcyclohexa-2,4-dien-1-one
CID 13244188

Frequently Asked Questions

What is the IUPAC name of (6R)-4-(hydroxymethyl)-2,6-dimethyl-6-(2-oxopropyl)cyclohexa-2,4-dien-1-one?
The IUPAC name of (6R)-4-(hydroxymethyl)-2,6-dimethyl-6-(2-oxopropyl)cyclohexa-2,4-dien-1-one (CID 102426542) is (6R)-4-(hydroxymethyl)-2,6-dimethyl-6-(2-oxopropyl)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for (6R)-4-(hydroxymethyl)-2,6-dimethyl-6-(2-oxopropyl)cyclohexa-2,4-dien-1-one?
The canonical SMILES for (6R)-4-(hydroxymethyl)-2,6-dimethyl-6-(2-oxopropyl)cyclohexa-2,4-dien-1-one is CC(=O)C[C@]1(C)C=C(CO)C=C(C)C1=O.
What is the InChIKey of (6R)-4-(hydroxymethyl)-2,6-dimethyl-6-(2-oxopropyl)cyclohexa-2,4-dien-1-one?
The InChIKey is NGOFSUWGVKFPOU-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H16O3/c1-8-4-10(7-13)6-12(3,11(8)15)5-9(2)14/h4,6,13H,5,7H2,1-3H3/t12-/m1/s1.
What are the key properties of (6R)-4-(hydroxymethyl)-2,6-dimethyl-6-(2-oxopropyl)cyclohexa-2,4-dien-1-one?
(6R)-4-(hydroxymethyl)-2,6-dimethyl-6-(2-oxopropyl)cyclohexa-2,4-dien-1-one has a molecular weight of 208.26 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-(hydroxymethyl)-2,6-dimethyl-6-(2-oxopropyl)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 102426542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).