14-(3-methoxyphenyl)-10-methyl-8,12-dioxatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),9,11(15),13-pentaen-7-one

• ChemBase编号: 192380
• 分子式: C22H18O4
• 平均质量: 346.37592
• 单一同位素质量: 346.12050906
• SMILES: c12c(c3c(c(=O)o1)CCC3)cc1c(c2C)occ1c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1coc2c1cc1c(c2C)oc(=O)c2c1CCC2
• InChI: InChI=1S/C22H18O4/c1-12-20-18(19(11-25-20)13-5-3-6-14(9-13)24-2)10-17-15-7-4-8-16(15)22(23)26-21(12)17/h3,5-6,9-11H,4,7-8H2,1-2H3
• InChIKey: XFXPQMMWWMORIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-(3-methoxyphenyl)-10-methyl-8,12-dioxatetracyclo[7.7.0.0^2,^6.0^1^1,^1^5]hexadeca-1(16),2(6),9,11(15),13-pentaen-7-one
• IUPAC传统名: 14-(3-methoxyphenyl)-10-methyl-8,12-dioxatetracyclo[7.7.0.0^2,^6.0^1^1,^1^5]hexadeca-1(16),2(6),9,11(15),13-pentaen-7-one

登记号

• PubChem SID: 164248290
• PubChem CID: 707793

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.6212463
• LogD (pH = 7.4): 4.6212463
• Log P: 4.6212463
• 摩尔折射率: 98.4682 cm^3
• 极化性: 40.139824 Å^3
• 极化表面积: 48.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds