7-oxabicyclo[4.1.0]heptane-2,3,4,5-tetrol

• ChemBase ID: 105132
• Molecular Formular: C6H10O5
• Molecular Mass: 162.1406
• Monoisotopic Mass: 162.05282342
• SMILES: OC1C(O)C(O)C2OC2C1O
• Canonical SMILES: OC1C(O)C(O)C2C(C1O)O2
• InChI: InChI=1S/C6H10O5/c7-1-2(8)4(10)6-5(11-6)3(1)9/h1-10H
• InChIKey: ZHMWOVGZCINIHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-oxabicyclo[4.1.0]heptane-2,3,4,5-tetrol
• IUPAC Traditional name: 7-oxabicyclo[4.1.0]heptane-2,3,4,5-tetrol
• Synonyms: 1,2-Anhydro-myo-inositol; Conduritol B epoxide; DL-1,2-Anhydro-myo-inositol; CONDURITOL B EPOXIDE

Database IDs

• CAS Number: 6090-95-5
• MDL Number: MFCD00077326
• PubChem SID: 162091999; 24892783
• PubChem CID: 2859

CALCULATED PROPERTIES

• Acid pKa: 12.455655
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.620306
• LogD (pH = 7.4): -2.6203098
• Log P: -2.620306
• Molar Refractivity: 32.2649 cm^3
• Polarizability: 13.7504015 Å^3
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: -20°C, Desiccate
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%

DETAILS

MP Biomedicals - 02158893

Purity: 97%
A potent, irreversible inhibitor of plant β-glucosidases and mammalian glucocerebrosidases.

Sigma Aldrich - C5424

Biochem/physiol Actions
β-Glucosidase inhibitor

REFERENCES

• Legler, G., Hoppe-Seyler's Z. Physiol. Chem. , 351 : 25 (1970).
• Datta, S.C. and Radin, N.S., Biochem. Biophys. Res. Commun. , 152 : 155 (1988).