(4aR,6R,7R,8R,8aR)-2,2-dimethyl-6-(4-nitrophenoxy)-hexahydro-2H-pyrano[3,2-d][1,3]dioxine-7,8-diol

• ChemBase ID: 175355
• Molecular Formular: C15H19NO8
• Molecular Mass: 341.31326
• Monoisotopic Mass: 341.11106657
• SMILES: O1[C@H](Oc2ccc(cc2)[N+](=O)[O-])[C@@H](O)[C@H]([C@@H]2[C@H]1COC(O2)(C)C)O
• Canonical SMILES: O[C@@H]1[C@H](O[C@H]2[C@@H]([C@@H]1O)OC(OC2)(C)C)Oc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C15H19NO8/c1-15(2)21-7-10-13(24-15)11(17)12(18)14(23-10)22-9-5-3-8(4-6-9)16(19)20/h3-6,10-14,17-18H,7H2,1-2H3/t10-,11-,12-,13+,14+/m1/s1
• InChIKey: WMXICGHJKXEDDR-POQQGIQPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,6R,7R,8R,8aR)-2,2-dimethyl-6-(4-nitrophenoxy)-hexahydro-2H-pyrano[3,2-d][1,3]dioxine-7,8-diol
• IUPAC Traditional name: (4aR,6R,7R,8R,8aR)-2,2-dimethyl-6-(4-nitrophenoxy)-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
• Synonyms: 4-Nitrophenyl 4,6-O-(1-Methylethylidene)-α-D-galactopyranoside; p-Nitrophenyl 4,6-O-Isopropylidene-α-D-galactopyranoside

Database IDs

• CAS Number: 29781-31-5
• PubChem SID: 164231265
• PubChem CID: 71751098

CALCULATED PROPERTIES

• Acid pKa: 12.263504
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 1.0440211
• LogD (pH = 7.4): 1.0440153
• Log P: 1.0440212
• Molar Refractivity: 79.715 cm^3
• Polarizability: 31.523449 Å^3
• Polar Surface Area: 123.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethyl Acetate
• Apperance: White Solid