(3S,4S)-3,4,5,6-tetrakis(benzoyloxy)(2,3,4,5,6-13C5)oxane-2-carboxylic acid

• ChemBase ID: 178239
• Molecular Formular: C34H26O11
• Molecular Mass: 616.51956903
• Monoisotopic Mass: 616.16764068
• SMILES: [13C@@H]1([13C@@H]([13CH]([13CH](O[13CH]1[13C](=O)O)OC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1
• Canonical SMILES: O[13C](=O)[13CH]1O[13CH](OC(=O)c2ccccc2)[13CH]([13C@H]([13C@@H]1OC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1
• InChI: InChI=1S/C34H26O11/c35-29(36)27-25(41-30(37)21-13-5-1-6-14-21)26(42-31(38)22-15-7-2-8-16-22)28(43-32(39)23-17-9-3-10-18-23)34(44-27)45-33(40)24-19-11-4-12-20-24/h1-20,25-28,34H,(H,35,36)/t25-,26-,27?,28?,34?/m0/s1/i25+1,26+1,27+1,28+1,29+1,34+1
• InChIKey: QVCRQOPIZYHLAT-VGZVKKCUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-3,4,5,6-tetrakis(benzoyloxy)(2,3,4,5,6-^1^3C₅)oxane-2-carboxylic acid
• IUPAC Traditional name: (3S,4S)-3,4,5,6-tetrakis(benzoyloxy)(2,3,4,5,6-^1^3C₅)oxane-2-carboxylic acid
• Synonyms: D-Galactose Tetrabenzoate-13C6; 1,2,3,4-Tetra-O-benzoyl-D-glucuronic-13C6 Acid

Database IDs

• PubChem SID: 164234149
• PubChem CID: 71752402

CALCULATED PROPERTIES

• Acid pKa: 3.0258424
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 4.9299674
• LogD (pH = 7.4): 3.8974917
• Log P: 7.3689346
• Molar Refractivity: 155.0788 cm^3
• Polarizability: 61.034588 Å^3
• Polar Surface Area: 151.73 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

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