[(2R,3S)-5-methoxy-3-(4-methylbenzoyloxy)oxolan-2-yl]methyl 4-methylbenzoate

• ChemBase ID: 173513
• Molecular Formular: C22H24O6
• Molecular Mass: 384.42236
• Monoisotopic Mass: 384.15728849
• SMILES: [C@@H]1(CC(O[C@@H]1COC(=O)c1ccc(cc1)C)OC)OC(=O)c1ccc(cc1)C
• Canonical SMILES: COC1C[C@@H]([C@H](O1)COC(=O)c1ccc(cc1)C)OC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C22H24O6/c1-14-4-8-16(9-5-14)21(23)26-13-19-18(12-20(25-3)27-19)28-22(24)17-10-6-15(2)7-11-17/h4-11,18-20H,12-13H2,1-3H3/t18-,19+,20?/m0/s1
• InChIKey: MTMWQYDEGWXCTH-ABZYKWASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3S)-5-methoxy-3-(4-methylbenzoyloxy)oxolan-2-yl]methyl 4-methylbenzoate
• IUPAC Traditional name: [(2R,3S)-5-methoxy-3-(4-methylbenzoyloxy)oxolan-2-yl]methyl 4-methylbenzoate
• Synonyms: Methyl 2-Deoxy-D-erythro-pentofuranoside Di-p-toluate; Methyl 2-Deoxy-D-erythro-pentofuranoside 4,6-Bis(4-methylbenzoate); Methyl 2-Deoxy-3,5-di-O-p-toluoyl-D-erythro-pentoside

Database IDs

• CAS Number: 4330-34-1
• PubChem SID: 164229423
• PubChem CID: 11090291

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.2590027
• LogD (pH = 7.4): 5.2590027
• Log P: 5.2590027
• Molar Refractivity: 102.9278 cm^3
• Polarizability: 40.331787 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Pale Brown Oil