[(2R,3R,4R)-3,4-bis(benzoyloxy)-4-methyl-5-oxooxolan-2-yl]methyl benzoate

• ChemBase ID: 178906
• Molecular Formular: C27H22O8
• Molecular Mass: 474.45878
• Monoisotopic Mass: 474.13146766
• SMILES: [C@]1([C@@H]([C@H](OC1=O)COC(=O)c1ccccc1)OC(=O)c1ccccc1)(C)OC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)O[C@@H]1[C@@H](COC(=O)c2ccccc2)OC(=O)[C@]1(C)OC(=O)c1ccccc1
• InChI: InChI=1S/C27H22O8/c1-27(35-25(30)20-15-9-4-10-16-20)22(34-24(29)19-13-7-3-8-14-19)21(33-26(27)31)17-32-23(28)18-11-5-2-6-12-18/h2-16,21-22H,17H2,1H3/t21-,22-,27-/m1/s1
• InChIKey: KOELERLPRQKGLG-VHFRWLAGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4R)-3,4-bis(benzoyloxy)-4-methyl-5-oxooxolan-2-yl]methyl benzoate
• IUPAC Traditional name: [(2R,3R,4R)-3,4-bis(benzoyloxy)-4-methyl-5-oxooxolan-2-yl]methyl benzoate
• Synonyms: 2-C-Methyl-D-ribonic Acid γ-Lactone 2,3,5-Tribenzoate; 2,3,5-Tri-O-benzoyl-2-C-methyl-D-ribonic-1,4-lactone

Database IDs

• CAS Number: 7392-74-7
• PubChem SID: 164234816
• PubChem CID: 14727490

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.803727
• LogD (pH = 7.4): 5.803727
• Log P: 5.803727
• Molar Refractivity: 122.9956 cm^3
• Polarizability: 48.378098 Å^3
• Polar Surface Area: 105.2 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dimethoxyethane; Ethyl Acetate
• Apperance: White Powder
• Melting Point: 131-133°C