(4'aS,8'R,8'aS)-4',4'a,8',8'a-tetrahydrospiro[cyclohexane-1,2'-pyrano[3,2-d][1,3]dioxine]-8'-yl benzoate

• ChemBase编号: 301668
• 分子式: C19H22O5
• 平均质量: 330.37498
• 单一同位素质量: 330.1467238
• SMILES: [C@H]1(C=CO[C@@H]2[C@H]1OC1(CCCCC1)OC2)OC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)O[C@@H]1C=CO[C@@H]2[C@H]1OC1(OC2)CCCCC1
• InChI: InChI=1S/C19H22O5/c20-18(14-7-3-1-4-8-14)23-15-9-12-21-16-13-22-19(24-17(15)16)10-5-2-6-11-19/h1,3-4,7-9,12,15-17H,2,5-6,10-11,13H2/t15-,16+,17+/m1/s1
• InChIKey: ULAZOIPPYSDQLB-IKGGRYGDSA-N

名称和登记号

名称

• IUPAC标准名: (4'aS,8'R,8'aS)-4',4'a,8',8'a-tetrahydrospiro[cyclohexane-1,2'-pyrano[3,2-d][1,3]dioxine]-8'-yl benzoate
• IUPAC传统名: (4'aS,8'R,8'aS)-4',4'a,8',8'a-tetrahydrospiro[cyclohexane-1,2'-pyrano[3,2-d][1,3]dioxine]-8'-yl benzoate
• 别名: 3-O-Benzoyl-4,6-O-cyclohexylidene-D-glucal

登记号

• MDL号: MFCD22989016

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8149734
• LogD (pH = 7.4): 3.8149734
• Log P: 3.8149734
• 摩尔折射率: 87.5445 cm^3
• 极化性: 34.672947 Å^3
• 极化表面积: 53.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• TSCA收录: 否

产品相关信息

• 纯度: 97%