2-(hydroxymethyl)-6-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol hydrate

• ChemBase ID: 172163
• Molecular Formular: C12H24O12
• Molecular Mass: 360.31176
• Monoisotopic Mass: 360.12677621
• SMILES: C1(C(C(C(OC1CO)OC1C(C(C(OC1CO)O)O)O)O)O)O.O
• Canonical SMILES: OCC1OC(O)C(C(C1OC1OC(CO)C(C(C1O)O)O)O)O.O
• InChI: InChI=1S/C12H22O11.H2O/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17;/h3-20H,1-2H2;1H2
• InChIKey: WSVLPVUVIUVCRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hydroxymethyl)-6-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol hydrate
• IUPAC Traditional name: cellulose hydrate
• Synonyms: Gal1-b-4Glc; D-Lactose Monohydrate

Database IDs

• CAS Number: 64044-51-5
• PubChem SID: 164228073
• PubChem CID: 522113

CALCULATED PROPERTIES

• Acid pKa: 11.2543745
• H Acceptors: 11
• H Donor: 8
• LogD (pH = 5.5): -4.703376
• LogD (pH = 7.4): -4.7034354
• Log P: -4.703375
• Molar Refractivity: 68.3367 cm^3
• Polarizability: 28.969793 Å^3
• Polar Surface Area: 189.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: White to Off-White Solid
• Melting Point: 218-220°C

Safety Information

• Storage Condition: Refrigerator