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

• ChemBase编号: 179139
• 分子式: C11H16O3
• 平均质量: 196.24294
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: (3'aS,4'S,6'aR)-4',6'a-dihydro-3'aH-spiro[cyclohexane-1,2'-cyclopenta[d][1,3]dioxole]-4'-ol
• IUPAC传统名: (3'aS,4'S,6'aR)-4',6'a-dihydro-3'aH-spiro[cyclohexane-1,2'-cyclopenta[d][1,3]dioxole]-4'-ol
• 别名: [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

登记号

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

理论计算性质

• Acid pKa: 13.7186
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5932245
• LogD (pH = 7.4): 1.5932243
• Log P: 1.5932245
• 摩尔折射率: 52.1495 cm^3
• 极化性: 20.585009 Å^3
• 极化表面积: 38.69 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform
• 外观: Colourless Liquid

详细说明

Toronto Research Chemicals - T795180

Mannostatin intermediate.