(1R,2R,5R,5'S,6S,8aS)-6-(acetyloxy)-2,5,8a-trimethyl-5''-oxo-octahydro-2H-dispiro[naphthalene-1,2':5',3''-bis(oxolane)]-5-ylmethyl acetate

• ChemBase编号: 203740
• 分子式: C24H36O7
• 平均质量: 436.53844
• 单一同位素质量: 436.24610349
• SMILES: [C@]12([C@]3(O[C@]4(CC(=O)OC4)CC3)[C@@H](CCC1[C@@]([C@@H](OC(=O)C)CC2)(COC(=O)C)C)C)C
• Canonical SMILES: CC(=O)OC[C@]1(C)[C@H](CC[C@]2(C1CC[C@H]([C@@]12CC[C@@]2(O1)COC(=O)C2)C)C)OC(=O)C
• InChI: InChI=1S/C24H36O7/c1-15-6-7-18-21(4,13-28-16(2)25)19(30-17(3)26)8-9-22(18,5)24(15)11-10-23(31-24)12-20(27)29-14-23/h15,18-19H,6-14H2,1-5H3/t15-,18?,19+,21+,22+,23+,24-/m1/s1
• InChIKey: JZNGEGWFNPRYBH-URQJKXJZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,5R,5'S,6S,8aS)-6-(acetyloxy)-2,5,8a-trimethyl-5''-oxo-octahydro-2H-dispiro[naphthalene-1,2':5',3''-bis(oxolane)]-5-ylmethyl acetate
• IUPAC传统名: (1R,2R,5R,5'S,6S,8aS)-6-(acetyloxy)-2,5,8a-trimethyl-5''-oxo-hexahydro-2H-dispiro[naphthalene-1,2':5',3''-bis(oxolane)]-5-ylmethyl acetate

登记号

• PubChem SID: 164259650
• PubChem CID: 16400903

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7043989
• LogD (pH = 7.4): 2.7043989
• Log P: 2.7043989
• 摩尔折射率: 110.5078 cm^3
• 极化性: 45.075676 Å^3
• 极化表面积: 88.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Genuine Natural Compounds