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

• ChemBase ID: 179139
• Molecular Formular: C11H16O3
• Molecular Mass: 196.24294
• Monoisotopic Mass: 196.10994437
• SMILES: [C@@H]12[C@@H](C=C[C@@H]1O)OC1(O2)CCCCC1
• Canonical SMILES: O[C@H]1C=C[C@@H]2[C@H]1OC1(O2)CCCCC1
• InChI: InChI=1S/C11H16O3/c12-8-4-5-9-10(8)14-11(13-9)6-2-1-3-7-11/h4-5,8-10,12H,1-3,6-7H2/t8-,9+,10-/m0/s1
• InChIKey: FYJRUPQDMJWTJJ-AEJSXWLSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,4'S,6'aR)-4',6'a-dihydro-3'aH-spiro[cyclohexane-1,2'-cyclopenta[d][1,3]dioxole]-4'-ol
• IUPAC Traditional name: (3'aS,4'S,6'aR)-4',6'a-dihydro-3'aH-spiro[cyclohexane-1,2'-cyclopenta[d][1,3]dioxole]-4'-ol
• Synonyms: [3'aS-(3'aα,4'β,6'aα)]-3'a,6'a-Dihydro-spiro[cyclohexane-1,2'-[4H]cyclopenta[1,3]dioxol]-4'-ol; (1S,2S,3R)-1,2,3-Trihydroxy-4-cyclopropene 2,3-Cyclohexyl Ketal

Database IDs

• CAS Number: 134677-23-9
• PubChem SID: 164235049
• PubChem CID: 11030727

CALCULATED PROPERTIES

• Acid pKa: 13.7186
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5932245
• LogD (pH = 7.4): 1.5932243
• Log P: 1.5932245
• Molar Refractivity: 52.1495 cm^3
• Polarizability: 20.585009 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Colourless Liquid

DETAILS

Toronto Research Chemicals - T795180

Mannostatin intermediate.