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

• ChemBase ID: 183370
• Molecular Formular: C11H16O6
• Molecular Mass: 244.24114
• Monoisotopic Mass: 244.09468823
• SMILES: [C@@H]1([C@H](OC[C@@H]([C@@H]1O)O)Oc1ccccc1)O.O
• Canonical SMILES: O[C@H]1[C@H](OC[C@@H]([C@@H]1O)O)Oc1ccccc1.O
• InChI: InChI=1S/C11H14O5.H2O/c12-8-6-15-11(10(14)9(8)13)16-7-4-2-1-3-5-7;/h1-5,8-14H,6H2;1H2/t8-,9-,10+,11+;/m0./s1
• InChIKey: CLHXIBPIQKKVRI-PPEDPUOKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239280
• PubChem CID: 16395692

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: H2O
• Classification: Rare Derivatives of Natural Compounds