(2R,3R,4S,5S,6R)-2-{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis[hydroxy(13C)methyl](2,3,4,5-13C4)oxolan-2-yl]oxy}-6-[hydroxy(13C)methyl](2,3,4,5,6-13C5)oxane-3,4,5-triol

• ChemBase ID: 139746
• Molecular Formular: C12H22O11
• Molecular Mass: 354.20833806
• Monoisotopic Mass: 354.15646958
• SMILES: [13CH2]([13C@@H]1[13C@H]([13C@@H]([13C@H]([13C@H](O1)O[13C@]1([13C@H]([13C@@H]([13C@H](O1)[13CH2]O)O)O)[13CH2]O)O)O)O)O
• Canonical SMILES: O[13CH2][13C@H]1O[13C@@]([13C@H]([13C@@H]1O)O)([13CH2]O)O[13C@H]1O[13C@H]([13CH2]O)[13C@H]([13C@@H]([13C@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+/m1/s1/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1,12+1
• InChIKey: CZMRCDWAGMRECN-UHSKIMHLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4S,5S,6R)-2-{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis[hydroxy(^1^3C)methyl](2,3,4,5-^1^3C₄)oxolan-2-yl]oxy}-6-[hydroxy(^1^3C)methyl](2,3,4,5,6-^1^3C₅)oxane-3,4,5-triol
• IUPAC Traditional name: (2R,3R,4S,5S,6R)-2-{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis[hydroxy(^1^3C)methyl](2,3,4,5-^1^3C₄)oxolan-2-yl]oxy}-6-[hydroxy(^1^3C)methyl](2,3,4,5,6-^1^3C₅)oxane-3,4,5-triol
• Synonyms: Sucrose-13C12; 蔗糖-13C12

Database IDs

• MDL Number: MFCD20489349
• PubChem SID: 162233994; 24881911
• PubChem CID: 71310301

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

• Melting Point: 185-187 °C(lit.)
• Optical Rotation: [α]25/D +66.5°, c = 2 in H2O
• Mass Shift: M+12

Safety Information

• German water hazard class: 3

Product Information

• Purity: 99% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 354.10 by atom % calculation
• Empirical Formula (Hill Notation): 13C12H22O11

DETAILS

Sigma Aldrich - 605417

Packaging
100 mg in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.