(1S,2Z,5R)-2-(1-chloroethylidene)-6,6-dimethylbicyclo[3.1.0]hexan-3-one

• ChemBase ID: 185482
• Molecular Formular: C10H13ClO
• Molecular Mass: 184.66262
• Monoisotopic Mass: 184.06549272
• SMILES: [C@@H]12C([C@@H]1CC(=O)/C/2=C(\Cl)/C)(C)C
• Canonical SMILES: C/C(=C\1/C(=O)C[C@@H]2[C@H]1C2(C)C)/Cl
• InChI: InChI=1S/C10H13ClO/c1-5(11)8-7(12)4-6-9(8)10(6,2)3/h6,9H,4H2,1-3H3/b8-5+/t6-,9-/m1/s1
• InChIKey: PIVAXPHVDXAIDO-DKCHPDHTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2Z,5R)-2-(1-chloroethylidene)-6,6-dimethylbicyclo[3.1.0]hexan-3-one
• IUPAC Traditional name: (1S,2Z,5R)-2-(1-chloroethylidene)-6,6-dimethylbicyclo[3.1.0]hexan-3-one

Database IDs

• PubChem SID: 164241392
• PubChem CID: 928995

CALCULATED PROPERTIES

• Acid pKa: 19.507362
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.13728
• LogD (pH = 7.4): 2.13728
• Log P: 2.13728
• Molar Refractivity: 50.3627 cm^3
• Polarizability: 19.356903 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds