methyl 2-[(5S)-3-oxo-5-phenylcyclohexen-1-yl]acetate

C15H16O3 — CID 129404051

IUPACmethyl 2-[(5S)-3-oxo-5-phenylcyclohexen-1-yl]acetate
SMILESCOC(=O)CC1=CC(=O)C[C@@H](c2ccccc2)C1
InChIInChI=1S/C15H16O3/c1-18-15(17)9-11-7-13(10-14(16)8-11)12-5-3-2-4-6-12/h2-6,8,13H,7,9-10H2,1H3/t13-/m0/s1
InChIKeyOWSNBTDAKAEPJS-ZDUSSCGKSA-N
MW244.29 g/mol
LogP2.62
Rot. Bonds3

About methyl 2-[(5S)-3-oxo-5-phenylcyclohexen-1-yl]acetate

methyl 2-[(5S)-3-oxo-5-phenylcyclohexen-1-yl]acetate (PubChem CID 129404051) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is methyl 2-[(5S)-3-oxo-5-phenylcyclohexen-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(5S)-3-oxo-5-phenylcyclohexen-1-yl]acetate
PubChem CID129404051
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Namemethyl 2-[(5S)-3-oxo-5-phenylcyclohexen-1-yl]acetate
SMILESCOC(=O)CC1=CC(=O)C[C@@H](c2ccccc2)C1
InChIInChI=1S/C15H16O3/c1-18-15(17)9-11-7-13(10-14(16)8-11)12-5-3-2-4-6-12/h2-6,8,13H,7,9-10H2,1H3/t13-/m0/s1
InChIKeyOWSNBTDAKAEPJS-ZDUSSCGKSA-N
XLogP2.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2-[(5S)-3-oxo-5-phenylcyclohexen-1-yl]acetate 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

tert-butyl N-[[(5R)-3-oxo-5-phenylcyclohexen-1-yl]amino]carbamate
CID 878364
methyl (1S,6S)-2-hydroxy-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate
CID 6943850
(5S)-3-(4-acetylanilino)-5-phenylcyclohex-2-en-1-one
CID 40511472
3-(2-methylpropoxy)-5-phenylcyclohex-2-en-1-one
CID 44725204
N'-[(5R)-3-oxo-5-phenylcyclohexen-1-yl]benzohydrazide
CID 1274909
(5R)-3-[6-[[(5S)-3-oxo-5-phenylcyclohexen-1-yl]amino]hexylamino]-5-phenylcyclohex-2-en-1-one
CID 99641197
3-(2-aminopropylamino)-5-phenylcyclohex-2-en-1-one
CID 23825460
CID 172801156
CID 172801156
(5R)-3-(2-ethoxyanilino)-5-phenylcyclohex-2-en-1-one
CID 869711
(2S,4S)-N-ethyl-2-methyl-4-phenylpyrrolidine-1-carboxamide
CID 101423033
3-(4-hydroxyphenyl)-5-phenylcyclohex-2-en-1-one
CID 13109896
3-(2-hydroxy-4,6-dimethoxyphenyl)-5-phenylcyclohex-2-en-1-one
CID 13129301

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5S)-3-oxo-5-phenylcyclohexen-1-yl]acetate?
The IUPAC name of methyl 2-[(5S)-3-oxo-5-phenylcyclohexen-1-yl]acetate (CID 129404051) is methyl 2-[(5S)-3-oxo-5-phenylcyclohexen-1-yl]acetate.
What is the SMILES notation for methyl 2-[(5S)-3-oxo-5-phenylcyclohexen-1-yl]acetate?
The canonical SMILES for methyl 2-[(5S)-3-oxo-5-phenylcyclohexen-1-yl]acetate is COC(=O)CC1=CC(=O)C[C@@H](c2ccccc2)C1.
What is the InChIKey of methyl 2-[(5S)-3-oxo-5-phenylcyclohexen-1-yl]acetate?
The InChIKey is OWSNBTDAKAEPJS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H16O3/c1-18-15(17)9-11-7-13(10-14(16)8-11)12-5-3-2-4-6-12/h2-6,8,13H,7,9-10H2,1H3/t13-/m0/s1.
What are the key properties of methyl 2-[(5S)-3-oxo-5-phenylcyclohexen-1-yl]acetate?
methyl 2-[(5S)-3-oxo-5-phenylcyclohexen-1-yl]acetate has a molecular weight of 244.29 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5S)-3-oxo-5-phenylcyclohexen-1-yl]acetate is sourced from PubChem (CID 129404051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).