(3'aR,5'S,6'S,6'aR)-5'-{1,4-dioxaspiro[4.5]decan-2-yl}-tetrahydrospiro[cyclohexane-1,2'-furo[2,3-d][1,3]dioxole]-6'-ol

• ChemBase ID: 151363
• Molecular Formular: C18H28O6
• Molecular Mass: 340.41132
• Monoisotopic Mass: 340.18858862
• SMILES: C1CCC2(CC1)OCC(O2)[C@@H]1[C@@H]([C@@H]2[C@H](O1)OC1(O2)CCCCC1)O
• Canonical SMILES: O[C@H]1[C@H](O[C@H]2[C@@H]1OC1(O2)CCCCC1)C1COC2(O1)CCCCC2
• InChI: InChI=1S/C18H28O6/c19-13-14(12-11-20-17(22-12)7-3-1-4-8-17)21-16-15(13)23-18(24-16)9-5-2-6-10-18/h12-16,19H,1-11H2/t12?,13-,14+,15+,16+/m0/s1
• InChIKey: XEYVZLZWQFLSDZ-GJFSAVBPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aR,5'S,6'S,6'aR)-5'-{1,4-dioxaspiro[4.5]decan-2-yl}-tetrahydrospiro[cyclohexane-1,2'-furo[2,3-d][1,3]dioxole]-6'-ol
• IUPAC Traditional name: (3'aR,5'S,6'S,6'aR)-5'-{1,4-dioxaspiro[4.5]decan-2-yl}-tetrahydrospiro[cyclohexane-1,2'-furo[2,3-d][1,3]dioxole]-6'-ol
• Synonyms: 1,2:5,6-Di-O-cyclohexylidene-α-D-glucofuranose; 1,2:5,6-二-O-环己亚基-α-D-呋喃葡萄糖

Database IDs

• CAS Number: 23397-76-4
• MDL Number: MFCD00061633
• PubChem SID: 162245517; 24870023
• PubChem CID: 2724782

CALCULATED PROPERTIES

• Acid pKa: 12.956517
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.981488
• LogD (pH = 7.4): 2.9814868
• Log P: 2.981488
• Molar Refractivity: 83.8102 cm^3
• Polarizability: 34.40797 Å^3
• Polar Surface Area: 66.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-135 °C(lit.)
• Optical Rotation: [α]25/D -2.1°, c = 2.1 in ethanol

Safety Information

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

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C18H28O6

DETAILS

Sigma Aldrich - 462950

Packaging
10, 50 g in glass bottle