7-methyl-5-(4-methylphenyl)-3,10-dioxatetracyclo[7.7.0.02,6.012,16]hexadeca-1,4,6,8,12(16)-pentaen-11-one

• ChemBase编号: 188476
• 分子式: C22H18O3
• 平均质量: 330.37652
• 单一同位素质量: 330.12559444
• SMILES: c12c3c(c(=O)oc2cc(c2c1occ2c1ccc(cc1)C)C)CCC3
• Canonical SMILES: Cc1ccc(cc1)c1coc2c1c(C)cc1c2c2CCCc2c(=O)o1
• InChI: InChI=1S/C22H18O3/c1-12-6-8-14(9-7-12)17-11-24-21-19(17)13(2)10-18-20(21)15-4-3-5-16(15)22(23)25-18/h6-11H,3-5H2,1-2H3
• InChIKey: INSAPBLMMYMTTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-5-(4-methylphenyl)-3,10-dioxatetracyclo[7.7.0.0^2,^6.0^1^2,^1^6]hexadeca-1,4,6,8,12(16)-pentaen-11-one
• IUPAC传统名: 7-methyl-5-(4-methylphenyl)-3,10-dioxatetracyclo[7.7.0.0^2,^6.0^1^2,^1^6]hexadeca-1,4,6,8,12(16)-pentaen-11-one

登记号

• PubChem SID: 164244386
• PubChem CID: 707856

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: 39.42412 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