methyl 2-[(1S,2R,3S,8R,9S,10R,13R,15R)-13-(furan-3-yl)-2-hydroxy-4,8,10,12-tetramethyl-7-oxo-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-4,11-dien-9-yl]acetate

• ChemBase编号: 305766
• 分子式: C26H32O6
• 平均质量: 440.52868
• 单一同位素质量: 440.21988874
• SMILES: C1C=C([C@H]2[C@](C1=O)([C@H]([C@]1([C@@H]([C@@H]2O)O[C@H]2C1=C([C@@H](C2)c1ccoc1)C)C)CC(=O)OC)C)C
• Canonical SMILES: COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@H]3C2=C(C)[C@@H](C3)c2cocc2)[C@@H]([C@@H]2[C@]1(C)C(=O)CC=C2C)O
• InChI: InChI=1S/C26H32O6/c1-13-6-7-19(27)25(3)18(11-20(28)30-5)26(4)22-14(2)16(15-8-9-31-12-15)10-17(22)32-24(26)23(29)21(13)25/h6,8-9,12,16-18,21,23-24,29H,7,10-11H2,1-5H3/t16-,17-,18-,21-,23-,24-,25+,26-/m1/s1
• InChIKey: KUCNSNKUGFEHJF-LITAZIQHSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(1S,2R,3S,8R,9S,10R,13R,15R)-13-(furan-3-yl)-2-hydroxy-4,8,10,12-tetramethyl-7-oxo-16-oxatetracyclo[8.6.0.0^3,^8.0^1^1,^1^5]hexadeca-4,11-dien-9-yl]acetate
• IUPAC传统名: methyl 2-[(1S,2R,3S,8R,9S,10R,13R,15R)-13-(furan-3-yl)-2-hydroxy-4,8,10,12-tetramethyl-7-oxo-16-oxatetracyclo[8.6.0.0^3,^8.0^1^1,^1^5]hexadeca-4,11-dien-9-yl]acetate
• 别名: Desacetylnimbinene; Deacetylnimbinene

登记号

• CAS号: 78916-55-9

理论计算性质

• Acid pKa: 13.807104
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5843525
• LogD (pH = 7.4): 2.5843523
• Log P: 2.5843525
• 摩尔折射率: 118.9215 cm^3
• 极化性: 46.482777 Å^3
• 极化表面积: 85.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder