1,2-dimethyl (1S,2R)-1-phenylcyclopropane-1,2-dicarboxylate

• ChemBase ID: 282375
• Molecular Formular: C13H14O4
• Molecular Mass: 234.24786
• Monoisotopic Mass: 234.08920893
• SMILES: [C@@]1([C@@H](C1)C(=O)OC)(C(=O)OC)c1ccccc1
• Canonical SMILES: COC(=O)[C@]1(C[C@H]1C(=O)OC)c1ccccc1
• InChI: InChI=1S/C13H14O4/c1-16-11(14)10-8-13(10,12(15)17-2)9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3/t10-,13+/m0/s1
• InChIKey: UAOJFWUVNVCTPQ-GXFFZTMASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dimethyl (1S,2R)-1-phenylcyclopropane-1,2-dicarboxylate
• IUPAC Traditional name: 1,2-dimethyl (1S,2R)-1-phenylcyclopropane-1,2-dicarboxylate
• Synonyms: 1,2-dimethyl cis-1-phenylcyclopropane-1,2-dicarboxylate

Database IDs

• MDL Number: MFCD17977239
• PubChem SID: 180667906
• PubChem CID: 11390662

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7608014
• LogD (pH = 7.4): 1.7608014
• Log P: 1.7608014
• Molar Refractivity: 60.417 cm^3
• Polarizability: 24.04005 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.555

Product Information

• Purity: 95%