2,3-dimethyl (1R,2S,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

• ChemBase ID: 127074
• Molecular Formular: C11H14O4
• Molecular Mass: 210.22646
• Monoisotopic Mass: 210.08920893
• SMILES: O=C(OC)[C@@H]1[C@H](C(=O)OC)[C@H]2C[C@@H]1C=C2
• Canonical SMILES: COC(=O)[C@@H]1[C@@H]2C=C[C@H]([C@@H]1C(=O)OC)C2
• InChI: InChI=1S/C11H14O4/c1-14-10(12)8-6-3-4-7(5-6)9(8)11(13)15-2/h3-4,6-9H,5H2,1-2H3/t6-,7+,8-,9+
• InChIKey: VGQLNJWOULYVFV-SPJNRGJMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl (1R,2S,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
• IUPAC Traditional name: dimethyl carbate
• Synonyms: Dimethyl cis-5-norbornene-2,3-dicarboxylate; Dimalone; Dimethyl carbate

Database IDs

• CAS Number: 39589-98-5
• PubChem SID: 162221397
• PubChem CID: 10921747
• Chemspider ID: 10430159
• Wikipedia Title: Dimethyl_carbate

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7085111
• LogD (pH = 7.4): 0.7085111
• Log P: 0.7085111
• Molar Refractivity: 53.4346 cm^3
• Polarizability: 20.877703 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38°C
• Density: 1.4852 g/cm^3