(2S,7aS)-4,6,6-trimethyl-2-phenyl-7,7a-dihydro-1,3-benzodioxol-5-one

C16H18O3 — CID 135150539

IUPAC(2S,7aS)-4,6,6-trimethyl-2-phenyl-7,7a-dihydro-1,3-benzodioxol-5-one
SMILESCC1=C2O[C@@H](c3ccccc3)O[C@H]2CC(C)(C)C1=O
InChIInChI=1S/C16H18O3/c1-10-13-12(9-16(2,3)14(10)17)18-15(19-13)11-7-5-4-6-8-11/h4-8,12,15H,9H2,1-3H3/t12-,15-/m0/s1
InChIKeyMUYVWENNYCRYAM-WFASDCNBSA-N
MW258.32 g/mol
LogP3.37
Rot. Bonds1

About (2S,7aS)-4,6,6-trimethyl-2-phenyl-7,7a-dihydro-1,3-benzodioxol-5-one

(2S,7aS)-4,6,6-trimethyl-2-phenyl-7,7a-dihydro-1,3-benzodioxol-5-one (PubChem CID 135150539) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is (2S,7aS)-4,6,6-trimethyl-2-phenyl-7,7a-dihydro-1,3-benzodioxol-5-one.

Molecular Properties

Compound Name(2S,7aS)-4,6,6-trimethyl-2-phenyl-7,7a-dihydro-1,3-benzodioxol-5-one
PubChem CID135150539
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Name(2S,7aS)-4,6,6-trimethyl-2-phenyl-7,7a-dihydro-1,3-benzodioxol-5-one
SMILESCC1=C2O[C@@H](c3ccccc3)O[C@H]2CC(C)(C)C1=O
InChIInChI=1S/C16H18O3/c1-10-13-12(9-16(2,3)14(10)17)18-15(19-13)11-7-5-4-6-8-11/h4-8,12,15H,9H2,1-3H3/t12-,15-/m0/s1
InChIKeyMUYVWENNYCRYAM-WFASDCNBSA-N
XLogP3.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2S,7aS)-4,6,6-trimethyl-2-phenyl-7,7a-dihydro-1,3-benzodioxol-5-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)-3,3-dimethyl-5-(4-methylphenyl)oxolan-2-one
CID 155934344
3,3-dimethyl-6-phenyloxan-2-one
CID 171853852
(2R,4S,6S)-2,4-bis(4-nitrophenyl)-6-phenyl-1,3-dioxane
CID 100817075
4,4-dimethyl-2-phenyl-2,3-dihydrochromene
CID 54282692
(5S)-5-(4-bromophenyl)-3,3-dimethyloxolan-2-one
CID 155935062
(2S)-5-hydroxy-6,8,8-trimethyl-2-phenyl-2,3-dihydrochromene-4,7-dione
CID 503273
(5S)-5-(2-methoxyphenyl)-3,3-dimethyloxolan-2-one
CID 155935569
4-hydroxy-3,3,5-trimethyl-2-phenyl-2H-pyran-6-one
CID 134890192
(2R)-4-methyl-3-[(2R)-4-methyl-5-oxo-2-phenyl-2H-furan-3-yl]-2-phenyl-2H-furan-5-one
CID 102397882
(2,2,5,5-Tetramethyl-3-phenylpyrrolidin-1-yl)oxidanyl
CID 165349143
3,3-dimethyl-5-phenyloxolane-2-carbaldehyde
CID 175344620
(6R,7S)-6,7-diphenyl-5,8-dioxaspiro[2.6]nonane-4,9-dione
CID 139042269

Frequently Asked Questions

What is the IUPAC name of (2S,7aS)-4,6,6-trimethyl-2-phenyl-7,7a-dihydro-1,3-benzodioxol-5-one?
The IUPAC name of (2S,7aS)-4,6,6-trimethyl-2-phenyl-7,7a-dihydro-1,3-benzodioxol-5-one (CID 135150539) is (2S,7aS)-4,6,6-trimethyl-2-phenyl-7,7a-dihydro-1,3-benzodioxol-5-one.
What is the SMILES notation for (2S,7aS)-4,6,6-trimethyl-2-phenyl-7,7a-dihydro-1,3-benzodioxol-5-one?
The canonical SMILES for (2S,7aS)-4,6,6-trimethyl-2-phenyl-7,7a-dihydro-1,3-benzodioxol-5-one is CC1=C2O[C@@H](c3ccccc3)O[C@H]2CC(C)(C)C1=O.
What is the InChIKey of (2S,7aS)-4,6,6-trimethyl-2-phenyl-7,7a-dihydro-1,3-benzodioxol-5-one?
The InChIKey is MUYVWENNYCRYAM-WFASDCNBSA-N. The full InChI is InChI=1S/C16H18O3/c1-10-13-12(9-16(2,3)14(10)17)18-15(19-13)11-7-5-4-6-8-11/h4-8,12,15H,9H2,1-3H3/t12-,15-/m0/s1.
What are the key properties of (2S,7aS)-4,6,6-trimethyl-2-phenyl-7,7a-dihydro-1,3-benzodioxol-5-one?
(2S,7aS)-4,6,6-trimethyl-2-phenyl-7,7a-dihydro-1,3-benzodioxol-5-one has a molecular weight of 258.32 g/mol, XLogP of 3.37, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7aS)-4,6,6-trimethyl-2-phenyl-7,7a-dihydro-1,3-benzodioxol-5-one is sourced from PubChem (CID 135150539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).