(1R,2R,5R,5'S,6S,8aS)-5'-[2-(formyloxy)ethyl]-5,5'-bis[(formyloxy)methyl]-2,5,8a-trimethyl-octahydro-2H-spiro[naphthalene-1,2'-oxolane]-6-yl formate

• ChemBase编号: 208830
• 分子式: C24H36O9
• 平均质量: 468.53724
• 单一同位素质量: 468.23593273
• SMILES: [C@]12([C@]3(O[C@@](CC3)(CCOC=O)COC=O)[C@@H](CCC1[C@@]([C@H](CC2)OC=O)(COC=O)C)C)C
• Canonical SMILES: O=COCC[C@]1(COC=O)CC[C@@]2(O1)[C@H](C)CCC1[C@]2(C)CC[C@@H]([C@@]1(C)COC=O)OC=O
• InChI: InChI=1S/C24H36O9/c1-18-4-5-19-21(2,12-30-15-26)20(32-17-28)6-7-22(19,3)24(18)9-8-23(33-24,13-31-16-27)10-11-29-14-25/h14-20H,4-13H2,1-3H3/t18-,19?,20+,21+,22+,23+,24-/m1/s1
• InChIKey: ZXRGOMJMRQGALF-XAMAFCHVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,5R,5'S,6S,8aS)-5'-[2-(formyloxy)ethyl]-5,5'-bis[(formyloxy)methyl]-2,5,8a-trimethyl-octahydro-2H-spiro[naphthalene-1,2'-oxolane]-6-yl formate
• IUPAC传统名: (1R,2R,5R,5'S,6S,8aS)-5'-[2-(formyloxy)ethyl]-5,5'-bis[(formyloxy)methyl]-2,5,8a-trimethyl-hexahydro-2H-spiro[naphthalene-1,2'-oxolane]-6-yl formate

登记号

• PubChem SID: 164264740
• PubChem CID: 16402452

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3822455
• LogD (pH = 7.4): 2.3822455
• Log P: 2.3822455
• 摩尔折射率: 114.7147 cm^3
• 极化性: 46.646416 Å^3
• 极化表面积: 114.43 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds