(3'aS,6'aR)-4'-hydroxy-tetrahydrospiro[cyclohexane-1,2'-furo[3,4-d][1,3]dioxole]-6'-one

• ChemBase编号: 148815
• 分子式: C10H14O5
• 平均质量: 214.21516
• 单一同位素质量: 214.08412355
• SMILES: C1CCC2(CC1)O[C@H]1[C@@H](O2)C(=O)OC1O
• Canonical SMILES: OC1OC(=O)[C@H]2[C@@H]1OC1(O2)CCCCC1
• InChI: InChI=1S/C10H14O5/c11-8-6-7(9(12)13-8)15-10(14-6)4-2-1-3-5-10/h6-8,11H,1-5H2/t6-,7+,8?/m0/s1
• InChIKey: GHGRKHAVPBZSIH-KJFJCRTCSA-N

名称和登记号

名称

• IUPAC标准名: (3'aS,6'aR)-4'-hydroxy-tetrahydrospiro[cyclohexane-1,2'-furo[3,4-d][1,3]dioxole]-6'-one
• IUPAC传统名: (3'aS,6'aR)-4'-hydroxy-dihydro-3'aH-spiro[cyclohexane-1,2'-furo[3,4-d][1,3]dioxole]-6'-one
• 别名: (+)-2,3-亚环己基-L-血尿酸; (+)-2,3-Cyclohexylidene-L-erythruronic acid; (3'aR,6'aS)-Dihydro-6'-hydroxy-spiro[cyclohexane-1,2'-furo[3,4-d][1,3]dioxol]-4'(3'aH)-one; (2R,3S)-2,3,4-Trihydroxy-γ-butyrolactone 2,3-Cyclohexyl Ketal

登记号

• CAS号: 186803-48-5; 85281-85-2
• MDL号: MFCD09998203
• Beilstein号: 5338165
• PubChem SID: 162242989; 24878145
• PubChem CID: 13939830

理论计算性质

• Acid pKa: 11.18378
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1081855
• LogD (pH = 7.4): 1.1081151
• Log P: 1.1081864
• 摩尔折射率: 47.8271 cm^3
• 极化性: 19.88511 Å^3
• 极化表面积: 64.99 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; DMSO; Methanol
• 外观: Off-White Solid
• 熔点: 102-105 °C(lit.); 93-95°C
• 比旋光度: [α]20/D -10°, c = 1 in methanol

安全信息

• 保存条件: Refrigerator
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 96%
• Empirical Formula (Hill Notation): C10H14O5

详细说明

Sigma Aldrich - 536245

包装
1 g in glass bottle

Toronto Research Chemicals - T795070

Mannostatin intermediate.