1,3-dimethyl (4R)-2-(2H-1,3-benzodioxol-5-yl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate

• ChemBase ID: 182718
• Molecular Formular: C18H20O8
• Molecular Mass: 364.3466
• Monoisotopic Mass: 364.1158176
• SMILES: C1(C([C@@](CC(=O)C1C(=O)OC)(O)C)C(=O)OC)c1cc2c(OCO2)cc1
• Canonical SMILES: COC(=O)C1C(=O)C[C@@](C(C1c1ccc2c(c1)OCO2)C(=O)OC)(C)O
• InChI: InChI=1S/C18H20O8/c1-18(22)7-10(19)14(16(20)23-2)13(15(18)17(21)24-3)9-4-5-11-12(6-9)26-8-25-11/h4-6,13-15,22H,7-8H2,1-3H3/t13?,14?,15?,18-/m1/s1
• InChIKey: AKIVAEMHBBAVNN-NRCYXERYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl (4R)-2-(2H-1,3-benzodioxol-5-yl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
• IUPAC Traditional name: 1,3-dimethyl (4R)-2-(2H-1,3-benzodioxol-5-yl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate

Database IDs

• PubChem SID: 164238628
• PubChem CID: 16395519

CALCULATED PROPERTIES

• Acid pKa: 12.0501175
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2204685
• LogD (pH = 7.4): 1.2204591
• Log P: 0.98713535
• Molar Refractivity: 86.7274 cm^3
• Polarizability: 34.704903 Å^3
• Polar Surface Area: 108.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds