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

• ChemBase ID: 301202
• Molecular Formular: C12H16O4
• Molecular Mass: 224.25304
• Monoisotopic Mass: 224.10485899
• SMILES: [C@H]12C(COC3(O1)CCCCC3)OC=CC2=O
• Canonical SMILES: O=C1C=COC2[C@H]1OC1(OC2)CCCCC1
• InChI: InChI=1S/C12H16O4/c13-9-4-7-14-10-8-15-12(16-11(9)10)5-2-1-3-6-12/h4,7,10-11H,1-3,5-6,8H2/t10?,11-/m0/s1
• InChIKey: FEWYIKHGBKYLNQ-DTIOYNMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8'aR)-4',4'a,8',8'a-tetrahydrospiro[cyclohexane-1,2'-pyrano[3,2-d][1,3]dioxine]-8'-one
• IUPAC Traditional name: (8'aR)-4'a,8'a-dihydro-4'H-spiro[cyclohexane-1,2'-pyrano[3,2-d][1,3]dioxine]-8'-one
• Synonyms: (4a'R,8a'R)-4',4a'-Dihydrospiro[cyclohexane-1,2'-pyrano[3,2-d][1,3]dioxin]-8'(8a'H)-one; 4,6-O-Cyclohexylidene-1,5-anhydro-2-deoxy-D-erythro-hex-1-en-3-ulose

Database IDs

• MDL Number: MFCD22988991

CALCULATED PROPERTIES

• Acid pKa: 18.08004
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9348497
• LogD (pH = 7.4): 1.9348497
• Log P: 1.9348497
• Molar Refractivity: 56.9558 cm^3
• Polarizability: 22.60272 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%