(3aR,5R,6S,7aR)-5-(iodomethyl)-2,2,3',3'-tetramethyl-tetrahydro-2H-spiro[[1,3]dioxolo[4,5-b]pyran-6,2'-oxirane]

• ChemBase编号: 83774
• 分子式: C12H19IO4
• 平均质量: 354.18133
• 单一同位素质量: 354.03280709
• SMILES: O1[C@@]2(C1(C)C)C[C@H]1OC(C)(C)O[C@H]1O[C@H]2CI
• Canonical SMILES: IC[C@@H]1O[C@@H]2OC(O[C@@H]2C[C@@]21OC2(C)C)(C)C
• InChI: InChI=1S/C12H19IO4/c1-10(2)12(17-10)5-7-9(14-8(12)6-13)16-11(3,4)15-7/h7-9H,5-6H2,1-4H3/t7-,8+,9-,12+/m1/s1
• InChIKey: BNDNCGMZYXPWLT-SREGZZRCSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,5R,6S,7aR)-5-(iodomethyl)-2,2,3',3'-tetramethyl-tetrahydro-2H-spiro[[1,3]dioxolo[4,5-b]pyran-6,2'-oxirane]
• IUPAC传统名: (3aR,5R,6S,7aR)-5-(iodomethyl)-2,2,3',3'-tetramethyl-tetrahydrospiro[[1,3]dioxolo[4,5-b]pyran-6,2'-oxirane]
• 别名: 5-Iodomethyl-2,2,3',3'-tetramethyl-(3aR,5,5,7aR)-sprio[perhydro[1,3]dioxolo[4,5-b]pyran-6,2'-perhydrooxirene]

登记号

• MDL号: MFCD08445521
• PubChem SID: 162070891
• PubChem CID: 44717124

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3671594
• LogD (pH = 7.4): 2.3671594
• Log P: 2.3671594
• 摩尔折射率: 70.1993 cm^3
• 极化性: 28.604841 Å^3
• 极化表面积: 40.22 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true