(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanal hydrate

• ChemBase ID: 133911
• Molecular Formular: C12H24O12
• Molecular Mass: 360.31176
• Monoisotopic Mass: 360.12677621
• SMILES: C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)O)O)O)O.O
• Canonical SMILES: O=C[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O)O)O.O
• InChI: InChI=1S/C12H22O11.H2O/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12;/h1,4-12,14-21H,2-3H2;1H2/t4-,5+,6+,7+,8+,9-,10-,11+,12-;/m0./s1
• InChIKey: CHIDEFLSUMQFBY-CQIZOMOZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanal hydrate
• IUPAC Traditional name: α-melibiose hydrate
• Synonyms: α-D-Melibiose hydrate; 6-α-D-Galactopyranosyl-D-glucopyranose; Melibiose; 6-O-α-D-吡喃半乳糖基-D-葡萄糖

Database IDs

• CAS Number: 585-99-9
• EC Number: 209-568-6
• MDL Number: MFCD00198188
• PubChem SID: 24897002; 162228188
• PubChem CID: 71308738

CALCULATED PROPERTIES

• Acid pKa: 11.6587925
• H Acceptors: 11
• H Donor: 8
• LogD (pH = 5.5): -5.3391967
• LogD (pH = 7.4): -5.33922
• Log P: -5.339196
• Molar Refractivity: 69.7589 cm^3
• Polarizability: 29.065626 Å^3
• Polar Surface Area: 197.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 182 °C (dec.)(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98% (HPLC)

DETAILS

Sigma Aldrich - M5500

包装
10 mg in autosmp vl
5, 10, 25, 100 g in poly bottle