(4S)-4-[(2,6-dimethylphenyl)methyl]-5,5-dimethyloxolan-2-one

C15H20O2 — CID 163193554

IUPAC(4S)-4-[(2,6-dimethylphenyl)methyl]-5,5-dimethyloxolan-2-one
SMILESCc1cccc(C)c1C[C@H]1CC(=O)OC1(C)C
InChIInChI=1S/C15H20O2/c1-10-6-5-7-11(2)13(10)8-12-9-14(16)17-15(12,3)4/h5-7,12H,8-9H2,1-4H3/t12-/m0/s1
InChIKeyQKYZHMPSCAJJNT-LBPRGKRZSA-N
MW232.32 g/mol
LogP3.19
Rot. Bonds2

About (4S)-4-[(2,6-dimethylphenyl)methyl]-5,5-dimethyloxolan-2-one

(4S)-4-[(2,6-dimethylphenyl)methyl]-5,5-dimethyloxolan-2-one (PubChem CID 163193554) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is (4S)-4-[(2,6-dimethylphenyl)methyl]-5,5-dimethyloxolan-2-one.

Molecular Properties

Compound Name(4S)-4-[(2,6-dimethylphenyl)methyl]-5,5-dimethyloxolan-2-one
PubChem CID163193554
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name(4S)-4-[(2,6-dimethylphenyl)methyl]-5,5-dimethyloxolan-2-one
SMILESCc1cccc(C)c1C[C@H]1CC(=O)OC1(C)C
InChIInChI=1S/C15H20O2/c1-10-6-5-7-11(2)13(10)8-12-9-14(16)17-15(12,3)4/h5-7,12H,8-9H2,1-4H3/t12-/m0/s1
InChIKeyQKYZHMPSCAJJNT-LBPRGKRZSA-N
XLogP3.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,1-Dimethyl-3-phenylpropyl isobutyrate
CID 61446
Ethyl 2-ethyl-3-phenylpropanoate
CID 62469
4-(2,5-Dimethylphenyl)butanoic acid
CID 15071
Dihydro-4-phenylfuran-2(3H)-one
CID 70515
(3S,3aR,6aS)-3-Benzyl-hexahydro-cyclopenta[b]furan-2-one
CID 15449319
6-(3-isopropylphenethyl)-6-cyclopentyl-dihydro-3H-pyran-2,4-dione
CID 10471727
6-(3-ethylphenethyl)-6-cyclopentyl-dihydro-3H-pyran-2,4-dione
CID 16076108
Methyl 3-[3-(3-methoxy-3-oxopropyl)phenyl]propanoate
CID 594175
4-Cyclohexene-1,2-dicarboxylic anhydride, 3-phenyl-
CID 98115
4-(3,4-Dimethylphenyl)butyric acid
CID 231992
Phenylsuccinic Anhydride
CID 136911
3-Benzyloxolan-2-one
CID 562758

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(2,6-dimethylphenyl)methyl]-5,5-dimethyloxolan-2-one?
The IUPAC name of (4S)-4-[(2,6-dimethylphenyl)methyl]-5,5-dimethyloxolan-2-one (CID 163193554) is (4S)-4-[(2,6-dimethylphenyl)methyl]-5,5-dimethyloxolan-2-one.
What is the SMILES notation for (4S)-4-[(2,6-dimethylphenyl)methyl]-5,5-dimethyloxolan-2-one?
The canonical SMILES for (4S)-4-[(2,6-dimethylphenyl)methyl]-5,5-dimethyloxolan-2-one is Cc1cccc(C)c1C[C@H]1CC(=O)OC1(C)C.
What is the InChIKey of (4S)-4-[(2,6-dimethylphenyl)methyl]-5,5-dimethyloxolan-2-one?
The InChIKey is QKYZHMPSCAJJNT-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H20O2/c1-10-6-5-7-11(2)13(10)8-12-9-14(16)17-15(12,3)4/h5-7,12H,8-9H2,1-4H3/t12-/m0/s1.
What are the key properties of (4S)-4-[(2,6-dimethylphenyl)methyl]-5,5-dimethyloxolan-2-one?
(4S)-4-[(2,6-dimethylphenyl)methyl]-5,5-dimethyloxolan-2-one has a molecular weight of 232.32 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(2,6-dimethylphenyl)methyl]-5,5-dimethyloxolan-2-one is sourced from PubChem (CID 163193554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).