(3aS,4R,6R,7R,7aR)-4-(hydroxymethyl)-2,2-dimethyl-6-(4-nitrophenoxy)-hexahydro-[1,3]dioxolo[4,5-c]pyran-7-ol

• ChemBase ID: 175354
• 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]2[C@H]([C@@H]1CO)OC(O2)(C)C
• Canonical SMILES: OC[C@@H]1O[C@H](Oc2ccc(cc2)[N+](=O)[O-])[C@H]([C@@H]2[C@H]1OC(O2)(C)C)O
• InChI: InChI=1S/C15H19NO8/c1-15(2)23-12-10(7-17)22-14(11(18)13(12)24-15)21-9-5-3-8(4-6-9)16(19)20/h3-6,10-14,17-18H,7H2,1-2H3/t10-,11-,12+,13-,14+/m1/s1
• InChIKey: FMELJKWGVVVNFM-RGDJUOJXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,4R,6R,7R,7aR)-4-(hydroxymethyl)-2,2-dimethyl-6-(4-nitrophenoxy)-hexahydro-[1,3]dioxolo[4,5-c]pyran-7-ol
• IUPAC Traditional name: (3aS,4R,6R,7R,7aR)-4-(hydroxymethyl)-2,2-dimethyl-6-(4-nitrophenoxy)-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
• Synonyms: 4-Nitrophenyl 3,4-O-(1-Methylethylidene)-α-D-galactopyranoside; p-Nitrophenyl 3,4-O-Isopropylidene-α-D-galactopyranoside

Database IDs

• CAS Number: 29781-32-6
• PubChem SID: 164231264
• PubChem CID: 12902960

CALCULATED PROPERTIES

• Polar Surface Area: 123.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.339626
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 1.0440211
• LogD (pH = 7.4): 1.0440162
• Log P: 1.0440212
• Molar Refractivity: 79.715 cm^3
• Polarizability: 31.523449 Å^3

PROPERTIES

Physical Property

• Solubility: Ethyl Acetate
• Apperance: Off-White Solid