(2S,3R,4S,5R)-2-phenoxyoxane-3,4,5-triol dihydrate

• ChemBase ID: 184404
• Molecular Formular: C11H18O7
• Molecular Mass: 262.25642
• Monoisotopic Mass: 262.10525292
• SMILES: [C@@H]1([C@@H](OC[C@H]([C@@H]1O)O)Oc1ccccc1)O.O.O
• Canonical SMILES: O[C@H]1[C@@H](OC[C@H]([C@@H]1O)O)Oc1ccccc1.O.O
• InChI: InChI=1S/C11H14O5.2H2O/c12-8-6-15-11(10(14)9(8)13)16-7-4-2-1-3-5-7;;/h1-5,8-14H,6H2;2*1H2/t8-,9+,10-,11+;;/m1../s1
• InChIKey: KGHOHUFSWFNDIY-OXFVXVFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4S,5R)-2-phenoxyoxane-3,4,5-triol dihydrate
• IUPAC Traditional name: (2S,3R,4S,5R)-2-phenoxyoxane-3,4,5-triol dihydrate

Database IDs

• PubChem SID: 164240314
• PubChem CID: 52993364

CALCULATED PROPERTIES

• Acid pKa: 12.235022
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.031947263
• LogD (pH = 7.4): 0.031941
• Log P: 0.031947345
• Molar Refractivity: 54.2208 cm^3
• Polarizability: 22.108232 Å^3
• Polar Surface Area: 79.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 H2O
• Classification: Rare Derivatives of Natural Compounds