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

• ChemBase编号: 186206
• 分子式: C21H16O3
• 平均质量: 316.34994
• 单一同位素质量: 316.10994437
• SMILES: c12c3c(c(=O)oc2cc(c2c1occ2c1ccccc1)C)CCC3
• Canonical SMILES: O=c1oc2cc(C)c3c(c2c2c1CCC2)occ3c1ccccc1
• InChI: InChI=1S/C21H16O3/c1-12-10-17-19(14-8-5-9-15(14)21(22)24-17)20-18(12)16(11-23-20)13-6-3-2-4-7-13/h2-4,6-7,10-11H,5,8-9H2,1H3
• InChIKey: BENKKFKZMFSIMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-5-phenyl-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-phenyl-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: 164242116
• PubChem CID: 707835

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.778918
• LogD (pH = 7.4): 4.778918
• Log P: 4.778918
• 摩尔折射率: 92.005 cm^3
• 极化性: 37.6596 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: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds