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

• ChemBase编号: 192825
• 分子式: C22H18O4
• 平均质量: 346.37592
• 单一同位素质量: 346.12050906
• SMILES: c12c3c(c(=O)oc2cc(c2c1occ2c1cc(OC)ccc1)C)CCC3
• Canonical SMILES: COc1cccc(c1)c1coc2c1c(C)cc1c2c2CCCc2c(=O)o1
• InChI: InChI=1S/C22H18O4/c1-12-9-18-20(15-7-4-8-16(15)22(23)26-18)21-19(12)17(11-25-21)13-5-3-6-14(10-13)24-2/h3,5-6,9-11H,4,7-8H2,1-2H3
• InChIKey: INDXWOXQYLVWPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methoxyphenyl)-7-methyl-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: 5-(3-methoxyphenyl)-7-methyl-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: 164248735
• PubChem CID: 707861

理论计算性质

• 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: 40.14113 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
• 质子受体: 2
• 质子供体: 0

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds