methyl (1R,7S,8S,9R)-7-(acetyloxy)-9-[(1E,3E)-5-methoxy-4-methyl-5-oxopenta-1,3-dien-1-yl]-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-ene-4-carboxylate

• ChemBase编号: 304163
• 分子式: C24H30O8
• 平均质量: 446.4902
• 单一同位素质量: 446.19406792
• SMILES: [C@]123[C@@](CCC(=CC1)C(=O)OC)(OC(=O)C)[C@@H]([C@](OC2=O)(/C=C/C=C(/C(=O)OC)\C)C)CC3
• Canonical SMILES: COC(=O)/C(=C/C=C/[C@@]1(C)OC(=O)[C@]23[C@@]([C@@H]1CC2)(CCC(=CC3)C(=O)OC)OC(=O)C)/C
• InChI: InChI=1S/C24H30O8/c1-15(19(26)29-4)7-6-11-22(3)18-10-13-23(21(28)32-22)12-8-17(20(27)30-5)9-14-24(18,23)31-16(2)25/h6-8,11,18H,9-10,12-14H2,1-5H3/b11-6+,15-7+/t18-,22+,23+,24-/m0/s1
• InChIKey: DXNRJQIZAXOHQJ-KYNXZXPVSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1R,7S,8S,9R)-7-(acetyloxy)-9-[(1E,3E)-5-methoxy-4-methyl-5-oxopenta-1,3-dien-1-yl]-9-methyl-11-oxo-10-oxatricyclo[6.3.2.0^1,^7]tridec-3-ene-4-carboxylate
• IUPAC传统名: methyl (1R,7S,8S,9R)-7-(acetyloxy)-9-[(1E,3E)-5-methoxy-4-methyl-5-oxopenta-1,3-dien-1-yl]-9-methyl-11-oxo-10-oxatricyclo[6.3.2.0^1,^7]tridec-3-ene-4-carboxylate
• 别名: Methyl pseudolarate B

登记号

• CAS号: 82508-34-7

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3268342
• LogD (pH = 7.4): 3.3268342
• Log P: 3.3268342
• 摩尔折射率: 115.9006 cm^3
• 极化性: 45.166145 Å^3
• 极化表面积: 105.2 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Oil