2-[(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]-3-hydroxycyclohex-2-en-1-one

• ChemBase ID: 192644
• Molecular Formular: C14H16Cl2O3
• Molecular Mass: 303.18104
• Monoisotopic Mass: 302.04764973
• SMILES: [C@H]1(C([C@H]1C=C(Cl)Cl)(C)C)C(=O)C1=C(O)CCCC1=O
• Canonical SMILES: ClC(=C[C@H]1[C@@H](C1(C)C)C(=O)C1=C(O)CCCC1=O)Cl
• InChI: InChI=1S/C14H16Cl2O3/c1-14(2)7(6-10(15)16)12(14)13(19)11-8(17)4-3-5-9(11)18/h6-7,12,17H,3-5H2,1-2H3/t7-,12+/m0/s1
• InChIKey: YBVGIZYVJKEWSI-JVXZTZIISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]-3-hydroxycyclohex-2-en-1-one
• IUPAC Traditional name: 2-[(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]-3-hydroxycyclohex-2-en-1-one

Database IDs

• PubChem SID: 164248554
• PubChem CID: 11870522

CALCULATED PROPERTIES

• Acid pKa: 3.076631
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7326681
• LogD (pH = 7.4): -0.33983418
• Log P: 3.1249225
• Molar Refractivity: 87.0286 cm^3
• Polarizability: 29.108725 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds