(3'aR,6'aR)-4',6'a-dihydro-3'aH-spiro[cyclohexane-1,2'-cyclopenta[d][1,3]dioxole]-4'-one

• ChemBase ID: 167481
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: [C@@H]12[C@@H](C=CC1=O)OC1(O2)CCCCC1
• Canonical SMILES: O=C1C=C[C@@H]2[C@H]1OC1(O2)CCCCC1
• InChI: InChI=1S/C11H14O3/c12-8-4-5-9-10(8)14-11(13-9)6-2-1-3-7-11/h4-5,9-10H,1-3,6-7H2/t9-,10+/m1/s1
• InChIKey: LQYQJRFUFQAQRI-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aR,6'aR)-4',6'a-dihydro-3'aH-spiro[cyclohexane-1,2'-cyclopenta[d][1,3]dioxole]-4'-one
• IUPAC Traditional name: (3'aR,6'aR)-3'a,6'a-dihydrospiro[cyclohexane-1,2'-cyclopenta[d][1,3]dioxole]-4'-one
• Synonyms: (3'aR,6'aR)-3'a,6'a-Dihydro-spiro[cyclohexane-1,2'-[4H]cyclopenta[1,3]dioxol]-4'-one; (1R,2R)-1,2-Dihydroxy-3-cyclopropen-5-one 1,2-Cyclohexyl Ketal

Database IDs

• CAS Number: 111005-65-3
• PubChem SID: 162261614
• PubChem CID: 11084740

CALCULATED PROPERTIES

• Acid pKa: 15.443399
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2084007
• LogD (pH = 7.4): 2.2084007
• Log P: 2.2084007
• Molar Refractivity: 51.3828 cm^3
• Polarizability: 20.042984 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - D446520

Mannostatin intermediate.