(4S)-1-(3,5-dihydroxy-4-methylphenyl)-4-hydroxypentan-2-one

C12H16O4 — CID 132600117

IUPAC(4S)-1-(3,5-dihydroxy-4-methylphenyl)-4-hydroxypentan-2-one
SMILESCc1c(O)cc(CC(=O)C[C@H](C)O)cc1O
InChIInChI=1S/C12H16O4/c1-7(13)3-10(14)4-9-5-11(15)8(2)12(16)6-9/h5-7,13,15-16H,3-4H2,1-2H3/t7-/m0/s1
InChIKeyVZBMMUMNZQSXEV-ZETCQYMHSA-N
MW224.26 g/mol
LogP1.29
Rot. Bonds4

About (4S)-1-(3,5-dihydroxy-4-methylphenyl)-4-hydroxypentan-2-one

(4S)-1-(3,5-dihydroxy-4-methylphenyl)-4-hydroxypentan-2-one (PubChem CID 132600117) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is (4S)-1-(3,5-dihydroxy-4-methylphenyl)-4-hydroxypentan-2-one.

Molecular Properties

Compound Name(4S)-1-(3,5-dihydroxy-4-methylphenyl)-4-hydroxypentan-2-one
PubChem CID132600117
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name(4S)-1-(3,5-dihydroxy-4-methylphenyl)-4-hydroxypentan-2-one
SMILESCc1c(O)cc(CC(=O)C[C@H](C)O)cc1O
InChIInChI=1S/C12H16O4/c1-7(13)3-10(14)4-9-5-11(15)8(2)12(16)6-9/h5-7,13,15-16H,3-4H2,1-2H3/t7-/m0/s1
InChIKeyVZBMMUMNZQSXEV-ZETCQYMHSA-N
XLogP1.29
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (4S)-1-(3,5-dihydroxy-4-methylphenyl)-4-hydroxypentan-2-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

1-(3,5-dimethoxyphenyl)-4-hydroxypentan-2-one
CID 24972545
5-(2-hydroxypropyl)-2,3-dimethylphenol
CID 117278410
5-amino-4-methyl-1-(4-methylphenyl)pentan-2-one
CID 116596617
4-amino-1-(4-hydroxyphenyl)pentan-2-one
CID 116555956
7-hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromen-4-one
CID 14524536
(4-hydroxy-2-oxopentyl) 2,4-dihydroxy-6-methylbenzoate
CID 72978900
[(4R)-4-hydroxy-2-oxopentyl] 2,4-dihydroxy-6-methylbenzoate
CID 163007103
5-(2-hydroxypropyl)benzene-1,2,3-triol
CID 141358903
(2R,5S)-5-hydroxy-1-(4-hydroxy-2-methoxy-3,6-dimethylphenyl)-2-methylhexan-3-one
CID 162884147
4,4-dimethoxy-1-phenylbutan-2-one
CID 154136374
1-(3,4,5-trihydroxyphenyl)propan-2-one
CID 55250541
4-amino-1-(3-methylphenyl)pentan-2-one
CID 116555932

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(3,5-dihydroxy-4-methylphenyl)-4-hydroxypentan-2-one?
The IUPAC name of (4S)-1-(3,5-dihydroxy-4-methylphenyl)-4-hydroxypentan-2-one (CID 132600117) is (4S)-1-(3,5-dihydroxy-4-methylphenyl)-4-hydroxypentan-2-one.
What is the SMILES notation for (4S)-1-(3,5-dihydroxy-4-methylphenyl)-4-hydroxypentan-2-one?
The canonical SMILES for (4S)-1-(3,5-dihydroxy-4-methylphenyl)-4-hydroxypentan-2-one is Cc1c(O)cc(CC(=O)C[C@H](C)O)cc1O.
What is the InChIKey of (4S)-1-(3,5-dihydroxy-4-methylphenyl)-4-hydroxypentan-2-one?
The InChIKey is VZBMMUMNZQSXEV-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H16O4/c1-7(13)3-10(14)4-9-5-11(15)8(2)12(16)6-9/h5-7,13,15-16H,3-4H2,1-2H3/t7-/m0/s1.
What are the key properties of (4S)-1-(3,5-dihydroxy-4-methylphenyl)-4-hydroxypentan-2-one?
(4S)-1-(3,5-dihydroxy-4-methylphenyl)-4-hydroxypentan-2-one has a molecular weight of 224.26 g/mol, XLogP of 1.29, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(3,5-dihydroxy-4-methylphenyl)-4-hydroxypentan-2-one is sourced from PubChem (CID 132600117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).