(2S,3S,4R,5R,6S)-2-{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase ID: 295367
• Molecular Formular: C12H22O11
• Molecular Mass: 342.29648
• Monoisotopic Mass: 342.11621152
• SMILES: C([C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO)O)O)O)O
• Canonical SMILES: OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)O[C@@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5+,6-,7+,8+,9-,10-,11-,12-/m0/s1
• InChIKey: CZMRCDWAGMRECN-UKTBLMBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S,4R,5R,6S)-2-{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: (2S,3S,4R,5R,6S)-2-{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• Synonyms: Sucrose, ACS; D-(+)-Saccharose; Sucrose; 蔗糖, ACS; 蔗糖

Database IDs

• CAS Number: 57-50-1
• EC Number: 200-334-9
• MDL Number: MFCD00006626
• Beilstein Number: 90825
• Merck Index: 148881
• PubChem SID: 180680898
• PubChem CID: 42552636

CALCULATED PROPERTIES

• Acid pKa: 11.84128
• H Acceptors: 11
• H Donor: 8
• LogD (pH = 5.5): -4.5288353
• LogD (pH = 7.4): -4.5288506
• Log P: -4.528835
• Molar Refractivity: 68.7741 cm^3
• Polarizability: 28.969793 Å^3
• Polar Surface Area: 189.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Soluble in water. Slightly soluble in alcohol, methanol
• Apperance: Crystalline
• Melting Point: 185-187°C; 186-190°C
• Density: 1.58; 1.580
• Optical Rotation: +66.5 (c=10 in water)

Safety Information

• RTECS: WN6500000
• TSCA Listed: 是

Product Information

• Purity: 99%