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

• ChemBase ID: 132131
• Molecular Formular: C13H22O6
• Molecular Mass: 274.31018
• Monoisotopic Mass: 274.14163842
• SMILES: CO[C@@H]1[C@@H]2[C@H](O[C@@H]1[C@@H](CO)O)OC1(O2)CCCCC1
• Canonical SMILES: OC[C@H]([C@H]1O[C@H]2[C@@H]([C@H]1OC)OC1(O2)CCCCC1)O
• InChI: InChI=1S/C13H22O6/c1-16-10-9(8(15)7-14)17-12-11(10)18-13(19-12)5-3-2-4-6-13/h8-12,14-15H,2-7H2,1H3/t8-,9-,10+,11-,12-/m1/s1
• InChIKey: GWIJXRQWFMLKAN-RMPHRYRLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 13322-87-7
• MDL Number: MFCD00142480
• PubChem SID: 162226408; 24866034
• PubChem CID: 2724779

CALCULATED PROPERTIES

• Acid pKa: 13.317023
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.6676009
• LogD (pH = 7.4): 0.6676004
• Log P: 0.6676009
• Molar Refractivity: 64.618 cm^3
• Polarizability: 26.630598 Å^3
• Polar Surface Area: 77.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]20/D -24°, c = 3.3 in H2O

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C13H22O6

DETAILS

Sigma Aldrich - 415782

Packaging
1, 5 g in glass bottle