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

• ChemBase ID: 135618
• 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@@H]1[13C@H](O[13C@]([13C@H]1O)([13CH2]O)O)[13CH2]O)O)O)O)O
• Canonical SMILES: O[13CH2][13C@H]1O[13C@@]([13C@H]([13C@@H]1O[13C@@H]1O[13C@H]([13CH2]O)[13C@@H]([13C@@H]([13C@H]1O)O)O)O)(O)[13CH2]O
• InChI: InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/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: JCQLYHFGKNRPGE-NXBZUCECSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162229892
• PubChem CID: 71309338

CALCULATED PROPERTIES

• Acid pKa: 10.279233
• H Acceptors: 11
• H Donor: 8
• LogD (pH = 5.5): -4.528842
• LogD (pH = 7.4): -4.5294075
• 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: ~169 °C (dec.)
• Mass Shift: M+12

Safety Information

• German water hazard class: 3

Product Information

• Purity: 99% (CP)
• Isotopic Purity: 98 atom % 13C
• Empirical Formula (Hill Notation): 13C12H22O11

DETAILS

Sigma Aldrich - 663999

Packaging
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.