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

• ChemBase编号: 167483
• 分子式: C13H20O5
• 平均质量: 256.2949
• 单一同位素质量: 256.13107374
• SMILES: [C@H]12[C@H](C(=O)OC1OC(C)C)OC1(O2)CCCCC1
• Canonical SMILES: CC(OC1OC(=O)[C@H]2[C@@H]1OC1(O2)CCCCC1)C
• InChI: InChI=1S/C13H20O5/c1-8(2)15-12-10-9(11(14)16-12)17-13(18-10)6-4-3-5-7-13/h8-10,12H,3-7H2,1-2H3/t9-,10+,12?/m1/s1
• InChIKey: JHDMODSTNDJTBT-WFCWDVHWSA-N

名称和登记号

名称

• IUPAC标准名: (3'aS,6'aR)-4'-(propan-2-yloxy)-tetrahydrospiro[cyclohexane-1,2'-furo[3,4-d][1,3]dioxole]-6'-one
• IUPAC传统名: (3'aS,6'aR)-4'-isopropoxy-dihydro-3'aH-spiro[cyclohexane-1,2'-furo[3,4-d][1,3]dioxole]-6'-one
• 别名: (3R,4S)-3,4-Dihydroxy-4-isopropoxydihydrofuran-2(3H)-one Cyclohexyl Ketal; (3'aR,6'aS)-Dihydro-6'-(1-methylethoxy)-spiro[cyclohexane-1,2'-furo[3,4-d][1,3]dioxol]-4'(3'aH)-one; (2R,3S)-2,3-Dihydroxy-4-isopropoxy-γ-butyrolactone Cyclohexyl Ketal

登记号

• CAS号: 186790-80-7
• PubChem SID: 162261616
• PubChem CID: 13939834

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5246959
• LogD (pH = 7.4): 2.5246959
• Log P: 2.5246959
• 摩尔折射率: 61.7457 cm^3
• 极化性: 25.416538 Å^3
• 极化表面积: 53.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform
• 外观: Pale Yellow Liquid

详细说明

Toronto Research Chemicals - D446530

Intermediate in the preparation of Mannostatin derivatives.