5-methoxy-11-methyl-15-(4-phenylphenyl)-9,13-dioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16),14-heptaen-8-one

• ChemBase编号: 196331
• 分子式: C29H20O4
• 平均质量: 432.4667
• 单一同位素质量: 432.13615912
• SMILES: c12c(c3c(c(=O)o1)cc(cc3)OC)cc1c(c2C)occ1c1ccc(cc1)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2cc2c(coc2c1C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C29H20O4/c1-17-27-24(15-23-22-13-12-21(31-2)14-25(22)29(30)33-28(17)23)26(16-32-27)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-16H,1-2H3
• InChIKey: DQEQPIKOUNUANP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-11-methyl-15-(4-phenylphenyl)-9,13-dioxatetracyclo[8.7.0.0^2,^7.0^1^2,^1^6]heptadeca-1(17),2,4,6,10,12(16),14-heptaen-8-one
• IUPAC传统名: 5-methoxy-11-methyl-15-(4-phenylphenyl)-9,13-dioxatetracyclo[8.7.0.0^2,^7.0^1^2,^1^6]heptadeca-1(17),2,4,6,10,12(16),14-heptaen-8-one

登记号

• PubChem SID: 164252241
• PubChem CID: 1800627

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 6.7346516
• LogD (pH = 7.4): 6.7346516
• Log P: 6.7346516
• 摩尔折射率: 127.557 cm^3
• 极化性: 53.910603 Å^3
• 极化表面积: 48.67 Å^2
• 可自由旋转的化学键: 3
• 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