(5S)-3,3-dimethyl-5-(4-methylphenyl)oxolan-2-one

C13H16O2 — CID 155934344

IUPAC(5S)-3,3-dimethyl-5-(4-methylphenyl)oxolan-2-one
SMILESCc1ccc([C@@H]2CC(C)(C)C(=O)O2)cc1
InChIInChI=1S/C13H16O2/c1-9-4-6-10(7-5-9)11-8-13(2,3)12(14)15-11/h4-7,11H,8H2,1-3H3/t11-/m0/s1
InChIKeyJMJWOFPZDGAKEF-NSHDSACASA-N
MW204.27 g/mol
LogP3.01
Rot. Bonds1

About (5S)-3,3-dimethyl-5-(4-methylphenyl)oxolan-2-one

(5S)-3,3-dimethyl-5-(4-methylphenyl)oxolan-2-one (PubChem CID 155934344) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is (5S)-3,3-dimethyl-5-(4-methylphenyl)oxolan-2-one.

Molecular Properties

Compound Name(5S)-3,3-dimethyl-5-(4-methylphenyl)oxolan-2-one
PubChem CID155934344
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name(5S)-3,3-dimethyl-5-(4-methylphenyl)oxolan-2-one
SMILESCc1ccc([C@@H]2CC(C)(C)C(=O)O2)cc1
InChIInChI=1S/C13H16O2/c1-9-4-6-10(7-5-9)11-8-13(2,3)12(14)15-11/h4-7,11H,8H2,1-3H3/t11-/m0/s1
InChIKeyJMJWOFPZDGAKEF-NSHDSACASA-N
XLogP3.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (5S)-3,3-dimethyl-5-(4-methylphenyl)oxolan-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

(5S)-5-(4-bromophenyl)-3,3-dimethyloxolan-2-one
CID 155935062
2,2-dimethyl-4-(4-methylphenyl)oxetane
CID 12731994
6-(4-methylphenyl)-1,3,4-oxadiazinan-2-one
CID 105445915
3,3-dimethyl-6-phenyloxan-2-one
CID 171853852
(5S)-5-(2-methoxyphenyl)-3,3-dimethyloxolan-2-one
CID 155935569
[(2S)-4,4-dimethyl-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 132850180
1-[(1R)-2,2-dimethylcyclopropyl]-4-methylbenzene
CID 144562671
(2S,7aS)-4,6,6-trimethyl-2-phenyl-7,7a-dihydro-1,3-benzodioxol-5-one
CID 135150539
2-[(2R)-4,4-dimethyl-5-oxooxolan-2-yl]ethyl 4-methylbenzenesulfonate
CID 118947151
2-(4-methylphenyl)-2,3-dihydrochromen-4-one
CID 2802466
4,4-dimethyl-2-phenyl-2,3-dihydrochromene
CID 54282692
2-(4-methylphenyl)-2H-1,3-oxazol-5-one
CID 70370917

Frequently Asked Questions

What is the IUPAC name of (5S)-3,3-dimethyl-5-(4-methylphenyl)oxolan-2-one?
The IUPAC name of (5S)-3,3-dimethyl-5-(4-methylphenyl)oxolan-2-one (CID 155934344) is (5S)-3,3-dimethyl-5-(4-methylphenyl)oxolan-2-one.
What is the SMILES notation for (5S)-3,3-dimethyl-5-(4-methylphenyl)oxolan-2-one?
The canonical SMILES for (5S)-3,3-dimethyl-5-(4-methylphenyl)oxolan-2-one is Cc1ccc([C@@H]2CC(C)(C)C(=O)O2)cc1.
What is the InChIKey of (5S)-3,3-dimethyl-5-(4-methylphenyl)oxolan-2-one?
The InChIKey is JMJWOFPZDGAKEF-NSHDSACASA-N. The full InChI is InChI=1S/C13H16O2/c1-9-4-6-10(7-5-9)11-8-13(2,3)12(14)15-11/h4-7,11H,8H2,1-3H3/t11-/m0/s1.
What are the key properties of (5S)-3,3-dimethyl-5-(4-methylphenyl)oxolan-2-one?
(5S)-3,3-dimethyl-5-(4-methylphenyl)oxolan-2-one has a molecular weight of 204.27 g/mol, XLogP of 3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3,3-dimethyl-5-(4-methylphenyl)oxolan-2-one is sourced from PubChem (CID 155934344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).