1,2-bis(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl (1R,2S)-3,3-dimethoxycyclobutane-1,2-dicarboxylate

• ChemBase ID: 167496
• Molecular Formular: C28H48O6
• Molecular Mass: 480.67712
• Monoisotopic Mass: 480.34508926
• SMILES: [C@@H]1([C@@H](CC1(OC)OC)C(=O)O[C@@H]1C[C@@H](CC[C@H]1C(C)C)C)C(=O)O[C@@H]1C[C@@H](CC[C@H]1C(C)C)C
• Canonical SMILES: COC1(OC)C[C@H]([C@@H]1C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
• InChI: InChI=1S/C28H48O6/c1-16(2)20-11-9-18(5)13-23(20)33-26(29)22-15-28(31-7,32-8)25(22)27(30)34-24-14-19(6)10-12-21(24)17(3)4/h16-25H,9-15H2,1-8H3/t18-,19-,20+,21+,22-,23-,24-,25-/m1/s1
• InChIKey: DGWBEODODXRBHL-OBLMWKTISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-bis(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl (1R,2S)-3,3-dimethoxycyclobutane-1,2-dicarboxylate
• IUPAC Traditional name: 1,2-bis(1R,2S,5R)-2-isopropyl-5-methylcyclohexyl (1R,2S)-3,3-dimethoxycyclobutane-1,2-dicarboxylate
• Synonyms: (1S,2R)-3,3-Dimethoxy-1,2-cyclobutanedicarboxylic Acid 1,2-Bis[(1R,2S,5R)-5-methyl-2-(1-methylethyl)cyclohexyl] Ester; (1S,2R)-3,3-Dimethoxy-1,2-cyclobutanedicarboxylic Acid Di-L-Menthol Ester

Database IDs

• CAS Number: 138736-91-1
• PubChem SID: 162261629
• PubChem CID: 71316116

CALCULATED PROPERTIES

• Log P: 6.5183086
• Molar Refractivity: 131.3856 cm^3
• Polarizability: 53.036045 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false
• Acid pKa: 15.873842
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.751642
• LogD (pH = 7.4): 6.751642

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - D446595

Intermediate in the preparation of carbocyclic nucleoside derivatives.