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

• ChemBase编号: 186244
• 分子式: C17H16O3
• 平均质量: 268.30714
• 单一同位素质量: 268.10994437
• SMILES: c12c3c(c(=O)oc2cc(c2c1oc(c2C)C)C)CCC3
• Canonical SMILES: Cc1cc2oc(=O)c3c(c2c2c1c(C)c(o2)C)CCC3
• InChI: InChI=1S/C17H16O3/c1-8-7-13-15(16-14(8)9(2)10(3)19-16)11-5-4-6-12(11)17(18)20-13/h7H,4-6H2,1-3H3
• InChIKey: XVOPNPKDDUSDGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5,7-trimethyl-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: 4,5,7-trimethyl-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: 164242154
• PubChem CID: 854733

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.844675
• LogD (pH = 7.4): 3.844675
• Log P: 3.844675
• 摩尔折射率: 77.0597 cm^3
• 极化性: 30.164045 Å^3
• 极化表面积: 39.44 Å^2
• 可自由旋转的化学键: 0
• 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