methyl (2S,3S,5R,6S)-3,4,5,6-tetrakis[(2-methylpropanoyl)oxy]oxane-2-carboxylate

• ChemBase ID: 174342
• Molecular Formular: C23H36O11
• Molecular Mass: 488.52534
• Monoisotopic Mass: 488.22576197
• SMILES: [C@@H]1(C([C@@H]([C@@H](O[C@H]1C(=O)OC)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C
• Canonical SMILES: COC(=O)[C@@H]1O[C@@H](OC(=O)C(C)C)[C@H](C([C@@H]1OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C
• InChI: InChI=1S/C23H36O11/c1-10(2)18(24)30-14-15(31-19(25)11(3)4)17(32-20(26)12(5)6)23(34-21(27)13(7)8)33-16(14)22(28)29-9/h10-17,23H,1-9H3/t14-,15?,16-,17+,23-/m0/s1
• InChIKey: RFMOIPHVGPMCMF-HVPZLWSFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,3S,5R,6S)-3,4,5,6-tetrakis[(2-methylpropanoyl)oxy]oxane-2-carboxylate
• IUPAC Traditional name: methyl (2S,3S,5R,6S)-3,4,5,6-tetrakis[(2-methylpropanoyl)oxy]oxane-2-carboxylate
• Synonyms: 3,4,5,6-Tetrakis-isobutyryloxy-tetrahydro-pyran-2-carboxylic Acid Methyl Ester; Methyl 1,2,3,4-Tetra-O-isobutyryl-β-D-glucopyranuronate

Database IDs

• CAS Number: 150607-94-6
• PubChem SID: 164230252
• PubChem CID: 71750612

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.2722197
• LogD (pH = 7.4): 4.2722197
• Log P: 4.2722197
• Molar Refractivity: 113.9715 cm^3
• Polarizability: 47.121666 Å^3
• Polar Surface Area: 140.73 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate,
• Apperance: Pink Solid