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

• ChemBase ID: 294980
• Molecular Formular: C14H20O5
• Molecular Mass: 268.3056
• Monoisotopic Mass: 268.13107374
• SMILES: CC(=O)O[C@@H]1C=CO[C@H]2[C@H]1OC1(CCCCC1)OC2
• Canonical SMILES: CC(=O)O[C@@H]1C=CO[C@H]2[C@H]1OC1(CCCCC1)OC2
• InChI: InChI=1S/C14H20O5/c1-10(15)18-11-5-8-16-12-9-17-14(19-13(11)12)6-3-2-4-7-14/h5,8,11-13H,2-4,6-7,9H2,1H3/t11-,12-,13+/m1/s1
• InChIKey: RREXFXWPYQCENK-UPJWGTAASA-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'-yl acetate
• 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'-yl acetate
• Synonyms: 3-O-Acetyl-4,6-O-cyclohexylidene-D-glucal

Database IDs

• MDL Number: MFCD22989003
• PubChem SID: 180680511
• PubChem CID: 73994964

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7607989
• LogD (pH = 7.4): 1.7607989
• Log P: 1.7607989
• Molar Refractivity: 66.874 cm^3
• Polarizability: 26.994951 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%