(3aR,4S,5R,8R,8aR,9aS)-5,8-dihydroxy-5,8a-dimethyl-3-methylidene-2-oxo-dodecahydronaphtho[2,3-b]furan-4-yl (2E)-2-methylbut-2-enoate

• ChemBase编号: 204723
• 分子式: C20H28O6
• 平均质量: 364.43272
• 单一同位素质量: 364.18858862
• SMILES: [C@@]12(C([C@H]([C@@H]3C(=C)C(=O)O[C@H]3C1)OC(=O)/C(=C/C)/C)[C@@](CC[C@H]2O)(O)C)C
• Canonical SMILES: C/C=C(/C(=O)O[C@H]1[C@H]2[C@@H](OC(=O)C2=C)C[C@@]2(C1[C@](C)(O)CC[C@H]2O)C)\C
• InChI: InChI=1S/C20H28O6/c1-6-10(2)17(22)26-15-14-11(3)18(23)25-12(14)9-19(4)13(21)7-8-20(5,24)16(15)19/h6,12-16,21,24H,3,7-9H2,1-2,4-5H3/b10-6+/t12-,13+,14+,15-,16?,19-,20+/m0/s1
• InChIKey: RDPOODRUMBKGIJ-MKPZGSCWSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,4S,5R,8R,8aR,9aS)-5,8-dihydroxy-5,8a-dimethyl-3-methylidene-2-oxo-dodecahydronaphtho[2,3-b]furan-4-yl (2E)-2-methylbut-2-enoate
• IUPAC传统名: (3aR,4S,5R,8R,8aR,9aS)-5,8-dihydroxy-5,8a-dimethyl-3-methylidene-2-oxo-octahydronaphtho[2,3-b]furan-4-yl (2E)-2-methylbut-2-enoate

登记号

• PubChem SID: 164260633
• PubChem CID: 16401197

理论计算性质

• Acid pKa: 14.381345
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.068935
• LogD (pH = 7.4): 2.068935
• Log P: 2.068935
• 摩尔折射率: 94.9192 cm^3
• 极化性: 37.713634 Å^3
• 极化表面积: 93.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Genuine Natural Compounds