(2R,3R,4S,5R)-2-(hydroxymethyl)-6-phenoxyoxane-3,4,5-triol

• ChemBase ID: 128922
• Molecular Formular: C12H16O6
• Molecular Mass: 256.25184
• Monoisotopic Mass: 256.09468823
• SMILES: c1ccc(cc1)OC1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O
• Canonical SMILES: OC[C@H]1OC(Oc2ccccc2)[C@@H]([C@H]([C@H]1O)O)O
• InChI: InChI=1S/C12H16O6/c13-6-8-9(14)10(15)11(16)12(18-8)17-7-4-2-1-3-5-7/h1-5,8-16H,6H2/t8-,9+,10+,11-,12?/m1/s1
• InChIKey: NEZJDVYDSZTRFS-SCWFEDMQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4S,5R)-2-(hydroxymethyl)-6-phenoxyoxane-3,4,5-triol
• IUPAC Traditional name: phenyl-D-galactopyranoside
• Synonyms: Phenyl-D-galactopyranoside

Database IDs

• CAS Number: 56390-15-9
• PubChem SID: 162223224
• PubChem CID: 124323
• Chemspider ID: 19980660
• MeSH Name: phenyl-D-galactopyranoside
• Wikipedia Title: Phenyl-D-galactopyranoside

CALCULATED PROPERTIES

• Acid pKa: 12.200142
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.59838766
• LogD (pH = 7.4): -0.59839445
• Log P: -0.5983876
• Molar Refractivity: 60.1833 cm^3
• Polarizability: 24.608507 Å^3
• Polar Surface Area: 99.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true