(4'aR,8'R,8'aS)-4',4'a,8',8'a-tetrahydrospiro[cyclohexane-1,2'-pyrano[3,2-d][1,3]dioxine]-8'-ol

• ChemBase ID: 294987
• Molecular Formular: C12H18O4
• Molecular Mass: 226.26892
• Monoisotopic Mass: 226.12050906
• SMILES: [C@H]1(C=CO[C@H]2[C@H]1OC1(CCCCC1)OC2)O
• Canonical SMILES: O[C@@H]1C=CO[C@H]2[C@H]1OC1(CCCCC1)OC2
• InChI: InChI=1S/C12H18O4/c13-9-4-7-14-10-8-15-12(16-11(9)10)5-2-1-3-6-12/h4,7,9-11,13H,1-3,5-6,8H2/t9-,10-,11+/m1/s1
• InChIKey: SZCBOVRLIDZTHD-MXWKQRLJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4'aR,8'R,8'aS)-4',4'a,8',8'a-tetrahydrospiro[cyclohexane-1,2'-pyrano[3,2-d][1,3]dioxine]-8'-ol
• IUPAC Traditional name: (4'aR,8'R,8'aS)-4',4'a,8',8'a-tetrahydrospiro[cyclohexane-1,2'-pyrano[3,2-d][1,3]dioxine]-8'-ol
• Synonyms: 4,6-O-Cyclohexylidene-D-glucal

Database IDs

• CAS Number: 1117976-51-8
• MDL Number: MFCD22989006
• PubChem SID: 180680518
• PubChem CID: 73994968

CALCULATED PROPERTIES

• Acid pKa: 13.638137
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3196735
• LogD (pH = 7.4): 1.3196733
• Log P: 1.3196735
• Molar Refractivity: 57.7225 cm^3
• Polarizability: 23.142906 Å^3
• Polar Surface Area: 47.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%