(2R,3R,4S,5R,6R)-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxane-2,3,4,5-tetrol

• ChemBase ID: 129298
• Molecular Formular: C12H22O10
• Molecular Mass: 326.29708
• Monoisotopic Mass: 326.1212969
• SMILES: O(C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@@H]1O[C@H]([C@H](O)[C@@H](O)[C@H]1O)C
• Canonical SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C12H22O10/c1-3-5(13)7(15)10(18)12(21-3)20-2-4-6(14)8(16)9(17)11(19)22-4/h3-19H,2H2,1H3/t3-,4+,5-,6-,7+,8-,9+,10+,11+,12+/m0/s1
• InChIKey: OVVGHDNPYGTYIT-PEPLWKDOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4S,5R,6R)-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxane-2,3,4,5-tetrol
• IUPAC Traditional name: robinose
• Synonyms: Robinobiose; Robinose

Database IDs

• CAS Number: 552-74-9
• PubChem SID: 162223592
• PubChem CID: 441428
• Chemspider ID: 390161
• Wikipedia Title: Robinose

CALCULATED PROPERTIES

• Acid pKa: 11.249682
• H Acceptors: 10
• H Donor: 7
• LogD (pH = 5.5): -3.6564658
• LogD (pH = 7.4): -3.6565263
• Log P: -3.6564648
• Molar Refractivity: 66.793 cm^3
• Polarizability: 28.251106 Å^3
• Polar Surface Area: 169.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false