(3Z)-8-methoxy-3-[(4-methoxyphenyl)methylidene]-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one

• ChemBase编号: 186083
• 分子式: C21H16O4
• 平均质量: 332.34934
• 单一同位素质量: 332.10485899
• SMILES: c\1(=C\c2ccc(cc2)OC)/c(=O)c2c3c(o1)cccc3c(cc2)OC
• Canonical SMILES: COc1ccc(cc1)/C=c/1\oc2cccc3c2c(c1=O)ccc3OC
• InChI: InChI=1S/C21H16O4/c1-23-14-8-6-13(7-9-14)12-19-21(22)16-10-11-17(24-2)15-4-3-5-18(25-19)20(15)16/h3-12H,1-2H3/b19-12-
• InChIKey: VSHJJYYIZBMTFV-UNOMPAQXSA-N

名称和登记号

名称

• IUPAC标准名: (3Z)-8-methoxy-3-[(4-methoxyphenyl)methylidene]-2-oxatricyclo[7.3.1.0^5,^1^3]trideca-1(12),5,7,9(13),10-pentaen-4-one
• IUPAC传统名: (3Z)-8-methoxy-3-[(4-methoxyphenyl)methylidene]-2-oxatricyclo[7.3.1.0^5,^1^3]trideca-1(12),5,7,9(13),10-pentaen-4-one

登记号

• PubChem SID: 164241993
• PubChem CID: 759539

理论计算性质

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.148242
• LogD (pH = 7.4): 4.148242
• Log P: 4.148242
• 摩尔折射率: 96.4229 cm^3
• 极化性: 37.83606 Å^3
• 极化表面积: 44.76 Å^2
• 可自由旋转的化学键: 3

分子性质

产品相关信息

• 简要说明: Cis/Trans Isomers
• 分类: Derivatives & analogs of Natural Compounds