(1R,2R,3S,4S,5R,6S)-6-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexane-1,2,3,4,5-pentol dihydrate

• ChemBase ID: 158039
• Molecular Formular: C12H26O13
• Molecular Mass: 378.32704
• Monoisotopic Mass: 378.13734089
• SMILES: C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)O)O)O)O)O.O.O
• Canonical SMILES: OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O.O.O
• InChI: InChI=1S/C12H22O11.2H2O/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20;;/h2-21H,1H2;2*1H2/t2-,3+,4+,5-,6-,7+,8-,9-,10-,11-,12-;;/m1../s1
• InChIKey: HGCURVXTXVAIIR-ITYUJIADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,3S,4S,5R,6S)-6-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexane-1,2,3,4,5-pentol dihydrate
• IUPAC Traditional name: (1R,2R,3S,4S,5R,6S)-6-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexane-1,2,3,4,5-pentol dihydrate
• Synonyms: Galactinol dihydrate; 肌醇半乳糖苷 二水合物

Database IDs

• CAS Number: 16908-86-4
• EC Number: 210-165-2
• MDL Number: MFCD01631159
• Beilstein Number: 8665287
• PubChem SID: 162252175; 24887471
• PubChem CID: 16218555

CALCULATED PROPERTIES

• Acid pKa: 11.977981
• H Acceptors: 11
• H Donor: 9
• LogD (pH = 5.5): -5.5528455
• LogD (pH = 7.4): -5.552857
• Log P: -5.5528455
• Molar Refractivity: 68.1883 cm^3
• Polarizability: 28.905994 Å^3
• Polar Surface Area: 200.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

Product Information

• Purity: ≥98.0% (HPLC)
• Grade: analytical standard
• Empirical Formula (Hill Notation): C12H22O11 · 2H2O