(4'aR,6'S,7'S,8'R,8'aS)-6'-(4-nitrophenoxy)-hexahydrospiro[cyclohexane-1,2'-pyrano[3,2-d][1,3]dioxine]-7',8'-diol

• ChemBase ID: 175339
• Molecular Formular: C18H23NO8
• Molecular Mass: 381.37712
• Monoisotopic Mass: 381.1423667
• SMILES: [C@H]1([C@@H]([C@@H](O[C@H]2[C@H]1OC1(OC2)CCCCC1)Oc1ccc(cc1)[N+](=O)[O-])O)O
• Canonical SMILES: O[C@@H]1[C@@H](O[C@H]2[C@H]([C@@H]1O)OC1(OC2)CCCCC1)Oc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C18H23NO8/c20-14-15(21)17(25-12-6-4-11(5-7-12)19(22)23)26-13-10-24-18(27-16(13)14)8-2-1-3-9-18/h4-7,13-17,20-21H,1-3,8-10H2/t13-,14-,15+,16-,17-/m1/s1
• InChIKey: ISZQEKQIBZZACU-NQNKBUKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4'aR,6'S,7'S,8'R,8'aS)-6'-(4-nitrophenoxy)-hexahydrospiro[cyclohexane-1,2'-pyrano[3,2-d][1,3]dioxine]-7',8'-diol
• IUPAC Traditional name: (4'aR,6'S,7'S,8'R,8'aS)-6'-(4-nitrophenoxy)-hexahydrospiro[cyclohexane-1,2'-pyrano[3,2-d][1,3]dioxine]-7',8'-diol
• Synonyms: p-Nitrophenyl 4,6-Cyclohexylidene-β-D-mannopyranoside

Database IDs

• CAS Number: 102717-16-8
• PubChem SID: 164231249
• PubChem CID: 71307233

CALCULATED PROPERTIES

• Acid pKa: 12.263495
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 2.2986102
• LogD (pH = 7.4): 2.2986042
• Log P: 2.2986102
• Molar Refractivity: 91.4514 cm^3
• Polarizability: 36.276962 Å^3
• Polar Surface Area: 123.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: Pale Yellow Foam