(1R,2R,3S,4R,5R,6S)-7-oxabicyclo[4.1.0]heptane-2,3,4,5-tetrol

• ChemBase ID: 91104
• Molecular Formular: C6H10O5
• Molecular Mass: 162.1406
• Monoisotopic Mass: 162.05282342
• SMILES: O[C@H]1[C@H]([C@H]2[C@H](O2)[C@@H]([C@H]1O)O)O
• Canonical SMILES: O[C@@H]1[C@H](O)[C@@H](O)[C@@H]2[C@H]([C@@H]1O)O2
• InChI: InChI=1S/C6H10O5/c7-1-2(8)4(10)6-5(11-6)3(1)9/h1-10H/t1-,2+,3-,4-,5+,6-/m1/s1
• InChIKey: ZHMWOVGZCINIHW-SCCKRLBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,3S,4R,5R,6S)-7-oxabicyclo[4.1.0]heptane-2,3,4,5-tetrol
• IUPAC Traditional name: (1R,2R,3S,4R,5R,6S)-7-oxabicyclo[4.1.0]heptane-2,3,4,5-tetrol
• Synonyms: 1,2-Anhydro-myo-inositol; Conduritol B epoxide

Database IDs

• CAS Number: 6090-95-5
• MDL Number: MFCD00077326
• PubChem SID: 162077808
• PubChem CID: 25797774

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

Physical Property

• Melting Point: 157-159°C

Safety Information

• Storage Warning: Irritant/Hygroscopic/Moisture Sensitive/Store under Argon/Store at -20oC

DETAILS

Apollo Scientific Ltd - OR6600T

Conduritol B acts to inhibit b-glucosidases activity in Aspergillus species, yeast, snail, sweet almonds & mammals.