(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one

• ChemBase ID: 1654
• Molecular Formular: C6H10O6
• Molecular Mass: 178.14
• Monoisotopic Mass: 178.04773804
• SMILES: OC[C@H]1OC(=O)[C@@H](O)[C@@H](O)[C@@H]1O
• Canonical SMILES: OC[C@H]1OC(=O)[C@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5+/m1/s1
• InChIKey: PHOQVHQSTUBQQK-MBMOQRBOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one
• IUPAC Traditional name: @D-galctopyranosyl-1-on
• Synonyms: D-Galctopyranosyl-1-On

Database IDs

• CAS Number: 15892-28-1
• PubChem SID: 160965111; 46508286
• PubChem CID: 151504

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.618472
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.7452736
• LogD (pH = 7.4): -2.7452993
• Log P: -2.745273
• Molar Refractivity: 34.7788 cm^3
• Polarizability: 14.633189 Å^3
• Polar Surface Area: 107.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -2.16
• LOG S: 0.52
• Solubility (Water): 5.86e+02 g/l

DETAILS

DrugBank - DB01885

Drug information: experimental