(4aR,6R,7S,8S,8aS)-8-hydroxy-6-(4-nitrophenoxy)-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl benzoate

• ChemBase ID: 175319
• Molecular Formular: C26H23NO9
• Molecular Mass: 493.46212
• Monoisotopic Mass: 493.13728132
• SMILES: [C@H]1([C@@H]([C@H](O[C@H]2[C@H]1OC(OC2)c1ccccc1)Oc1ccc(cc1)[N+](=O)[O-])OC(=O)c1ccccc1)O
• Canonical SMILES: O[C@@H]1[C@H](OC(=O)c2ccccc2)[C@@H](Oc2ccc(cc2)[N+](=O)[O-])O[C@H]2[C@H]1OC(OC2)c1ccccc1
• InChI: InChI=1S/C26H23NO9/c28-21-22-20(15-32-25(36-22)17-9-5-2-6-10-17)34-26(33-19-13-11-18(12-14-19)27(30)31)23(21)35-24(29)16-7-3-1-4-8-16/h1-14,20-23,25-26,28H,15H2/t20-,21+,22-,23+,25?,26+/m1/s1
• InChIKey: VNTMIDIVOUQVNN-JHHLDJLLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,6R,7S,8S,8aS)-8-hydroxy-6-(4-nitrophenoxy)-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl benzoate
• IUPAC Traditional name: (4aR,6R,7S,8S,8aS)-8-hydroxy-6-(4-nitrophenoxy)-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl benzoate
• Synonyms: 4-Nitrophenyl 4,6-O-(Phenylmethylene)-α-D-mannopyranoside 2-Benzoate; 4-Nitrophenyl 2-Benzoyl-4,6-O-benzylidene-α-D-mannopyranoside

Database IDs

• CAS Number: 94063-92-0
• PubChem SID: 164231229
• PubChem CID: 71751087

CALCULATED PROPERTIES

• Acid pKa: 12.937012
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 5.0019755
• LogD (pH = 7.4): 5.0019746
• Log P: 5.0019755
• Molar Refractivity: 124.2136 cm^3
• Polarizability: 48.843597 Å^3
• Polar Surface Area: 129.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: White Solid