(1S,8S,10S,11R)-3-methoxy-11-methyl-10-(3,4,5-trimethoxyphenyl)-7-oxatricyclo[6.3.1.01,6]dodeca-2,5-dien-4-one

• ChemBase编号: 305650
• 分子式: C22H26O6
• 平均质量: 386.43824
• 单一同位素质量: 386.17293855
• SMILES: C1=C(C(=O)C=C2[C@@]31C[C@H](C[C@@H]([C@H]3C)c1cc(c(c(c1)OC)OC)OC)O2)OC
• Canonical SMILES: COC1=C[C@@]23C[C@@H](OC2=CC1=O)C[C@@H]([C@H]3C)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C22H26O6/c1-12-15(13-6-17(24-2)21(27-5)18(7-13)25-3)8-14-10-22(12)11-19(26-4)16(23)9-20(22)28-14/h6-7,9,11-12,14-15H,8,10H2,1-5H3/t12-,14+,15+,22-/m1/s1
• InChIKey: JXWKCIXVIBYKKR-IRJBIMHASA-N

名称和登记号

名称

• IUPAC标准名: (1S,8S,10S,11R)-3-methoxy-11-methyl-10-(3,4,5-trimethoxyphenyl)-7-oxatricyclo[6.3.1.0^1,^6]dodeca-2,5-dien-4-one
• IUPAC传统名: (1S,8S,10S,11R)-3-methoxy-11-methyl-10-(3,4,5-trimethoxyphenyl)-7-oxatricyclo[6.3.1.0^1,^6]dodeca-2,5-dien-4-one
• 别名: Denudatone; Maglifloenone

登记号

• CAS号: 82427-77-8

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3437247
• LogD (pH = 7.4): 2.3437247
• Log P: 2.3437247
• 摩尔折射率: 106.8106 cm^3
• 极化性: 40.557404 Å^3
• 极化表面积: 63.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder