(1r,2r,3r,4r,5r,6r)-cyclohexane-1,2,3,4,5,6-hexol

• ChemBase ID: 2809
• Molecular Formular: C6H12O6
• Molecular Mass: 180.15588
• Monoisotopic Mass: 180.0633881
• SMILES: O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
• Canonical SMILES: O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3+,4+,5-,6-
• InChIKey: CDAISMWEOUEBRE-CDRYSYESSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,2r,3r,4r,5r,6r)-cyclohexane-1,2,3,4,5,6-hexol
• IUPAC Traditional name: scyllo-inositol
• Synonyms: Myo-Inositol; 1,3,5/2,4,6-Hexahydroxycyclohexane; DTLET; scyllo-Inositol

Database IDs

• CAS Number: 488-59-5
• MDL Number: MFCD00065455
• PubChem SID: 24896132; 46505198; 160966257
• PubChem CID: 892

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.285498
• H Acceptors: 6
• H Donor: 6
• LogD (pH = 5.5): -3.7820098
• LogD (pH = 7.4): -3.7820153
• Log P: -3.7820096
• Molar Refractivity: 35.775 cm^3
• Polarizability: 15.092376 Å^3
• Polar Surface Area: 121.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: -2.59
• LOG S: 0.43
• Solubility (Water): 4.85e+02 g/l

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%

DETAILS

DrugBank - DB03106

• Drug Groups: experimental
• Description: An isomer of glucose that has traditionally been considered to be a B vitamin although it has an uncertain status as a vitamin and a deficiency syndrome has not been identified in man. (From Martindale, The Extra Pharmacopoeia, 30th ed, p1379) Inositol phospholipids are important in signal transduction. [PubChem]

Sigma Aldrich - I8132

Other Notes
Naturally occurring isomer of myo-inositol.