10-methyl-14-(4-methylphenyl)-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: 190076
• 分子式: C22H18O3
• 平均质量: 330.37652
• 单一同位素质量: 330.12559444
• SMILES: c12c(c3c(c(=O)o1)CCC3)cc1c(c2C)occ1c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1coc2c1cc1c(c2C)oc(=O)c2c1CCC2
• InChI: InChI=1S/C22H18O3/c1-12-6-8-14(9-7-12)19-11-24-20-13(2)21-17(10-18(19)20)15-4-3-5-16(15)22(23)25-21/h6-11H,3-5H2,1-2H3
• InChIKey: RDXWRPDDILKISV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-methyl-14-(4-methylphenyl)-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: 10-methyl-14-(4-methylphenyl)-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: 164245986
• PubChem CID: 707768

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 5.292339
• LogD (pH = 7.4): 5.292339
• Log P: 5.292339
• 摩尔折射率: 97.0462 cm^3
• 极化性: 39.4228 Å^3
• 极化表面积: 39.44 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds