(1R)-1-[(3'aR,5'R,6'S,6'aR)-6'-hydroxy-tetrahydrospiro[cyclohexane-1,2'-furo[2,3-d][1,3]dioxole]-5'-yl]ethane-1,2-diol

• ChemBase ID: 141886
• Molecular Formular: C12H20O6
• Molecular Mass: 260.2836
• Monoisotopic Mass: 260.12598836
• SMILES: C1CCC2(CC1)O[C@@H]1[C@H]([C@H](O[C@@H]1O2)[C@@H](CO)O)O
• Canonical SMILES: OC[C@H]([C@H]1O[C@H]2[C@@H]([C@H]1O)OC1(O2)CCCCC1)O
• InChI: InChI=1S/C12H20O6/c13-6-7(14)9-8(15)10-11(16-9)18-12(17-10)4-2-1-3-5-12/h7-11,13-15H,1-6H2/t7-,8+,9-,10-,11-/m1/s1
• InChIKey: KAUCUKASFLXURN-RCZSTQMZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-1-[(3'aR,5'R,6'S,6'aR)-6'-hydroxy-tetrahydrospiro[cyclohexane-1,2'-furo[2,3-d][1,3]dioxole]-5'-yl]ethane-1,2-diol
• IUPAC Traditional name: (1R)-1-[(3'aR,5'R,6'S,6'aR)-6'-hydroxy-tetrahydrospiro[cyclohexane-1,2'-furo[2,3-d][1,3]dioxole]-5'-yl]ethane-1,2-diol
• Synonyms: 1,2-O-Cyclohexylidene-α-D-glucofuranose; 1,2-O-环亚己基-α-D-呋喃葡萄糖

Database IDs

• CAS Number: 16832-21-6
• MDL Number: MFCD00142481
• PubChem SID: 162236119; 24879601
• PubChem CID: 2724778

CALCULATED PROPERTIES

• Acid pKa: 12.799987
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.024474394
• LogD (pH = 7.4): 0.02447269
• Log P: 0.024474416
• Molar Refractivity: 59.8668 cm^3
• Polarizability: 24.743063 Å^3
• Polar Surface Area: 88.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163-168 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C12H20O6

DETAILS

Sigma Aldrich - 557005

Packaging
1, 5 g in glass bottle