methyl (2R,4R,5S,6R)-6-{[(diphenoxyphosphoryl)oxy]methyl}-4,5-dihydroxy-2-methoxyoxane-2-carboxylate

• ChemBase ID: 173927
• Molecular Formular: C21H25O10P
• Molecular Mass: 468.390961
• Monoisotopic Mass: 468.11853363
• SMILES: [C@@H]1([C@@H](C[C@@](O[C@H]1COP(=O)(Oc1ccccc1)Oc1ccccc1)(C(=O)OC)OC)O)O
• Canonical SMILES: CO[C@]1(O[C@@H](COP(=O)(Oc2ccccc2)Oc2ccccc2)[C@H]([C@@H](C1)O)O)C(=O)OC
• InChI: InChI=1S/C21H25O10P/c1-26-20(24)21(27-2)13-17(22)19(23)18(29-21)14-28-32(25,30-15-9-5-3-6-10-15)31-16-11-7-4-8-12-16/h3-12,17-19,22-23H,13-14H2,1-2H3/t17-,18-,19+,21-/m1/s1
• InChIKey: ZPKHHOXWTUSRFI-WERVVEIQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R,4R,5S,6R)-6-{[(diphenoxyphosphoryl)oxy]methyl}-4,5-dihydroxy-2-methoxyoxane-2-carboxylate
• IUPAC Traditional name: methyl (2R,4R,5S,6R)-6-{[(diphenoxyphosphoryl)oxy]methyl}-4,5-dihydroxy-2-methoxyoxane-2-carboxylate
• Synonyms: Methyl 3-Deoxy-D-arabino-2-heptulopyranosidonic Acid Methyl Ester 7-(Diphenyl phosphate); Methyl (Methyl 3-Deoxy-D-arabino-heptulopyranosid)onate-7-(diphenyl Phosphate)

Database IDs

• CAS Number: 91382-79-5
• PubChem SID: 164229837
• PubChem CID: 11070673

CALCULATED PROPERTIES

• Acid pKa: 13.070407
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.7220604
• LogD (pH = 7.4): 2.7220595
• Log P: 2.7220604
• Molar Refractivity: 109.6681 cm^3
• Polarizability: 44.66057 Å^3
• Polar Surface Area: 129.98 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethanol
• Apperance: Colourless Oil