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

• ChemBase ID: 85313
• Molecular Formular: C10H16O4
• Molecular Mass: 200.23164
• Monoisotopic Mass: 200.10485899
• SMILES: O=C([C@H]1[C@@H](C(=O)OC)CCCC1)OC
• Canonical SMILES: COC(=O)[C@@H]1CCCC[C@@H]1C(=O)OC
• InChI: InChI=1S/C10H16O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h7-8H,3-6H2,1-2H3/t7-,8+
• InChIKey: AIACXWOETVLBIA-OCAPTIKFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00043768
• PubChem SID: 162072429
• PubChem CID: 642993

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4046891
• LogD (pH = 7.4): 1.4046891
• Log P: 1.4046891
• Molar Refractivity: 49.624 cm^3
• Polarizability: 20.010502 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true