9-hydroxy-5,5-dimethyl-6,17-dioxatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-16-one

• ChemBase编号: 204016
• 分子式: C17H18O4
• 平均质量: 286.32242
• 单一同位素质量: 286.12050906
• SMILES: c12c(oc(=O)c3c1CCC3)c1c(OC(CC1)(C)C)cc2O
• Canonical SMILES: O=c1oc2c3CCC(Oc3cc(c2c2c1CCC2)O)(C)C
• InChI: InChI=1S/C17H18O4/c1-17(2)7-6-11-13(21-17)8-12(18)14-9-4-3-5-10(9)16(19)20-15(11)14/h8,18H,3-7H2,1-2H3
• InChIKey: LSQSQFTTYHUURC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-hydroxy-5,5-dimethyl-6,17-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraen-16-one
• IUPAC传统名: 9-hydroxy-5,5-dimethyl-6,17-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraen-16-one

登记号

• PubChem SID: 164259926
• PubChem CID: 5574607

理论计算性质

• Acid pKa: 7.9115562
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1778502
• LogD (pH = 7.4): 3.0638032
• Log P: 3.1795197
• 摩尔折射率: 78.3982 cm^3
• 极化性: 30.186575 Å^3
• 极化表面积: 55.76 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