3-hydroxy-9-methoxy-5,5-dimethyl-6,18-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1,7,9,11(16)-tetraen-17-one

• ChemBase编号: 208953
• 分子式: C19H22O5
• 平均质量: 330.37498
• 单一同位素质量: 330.1467238
• SMILES: c12c(c3c(c(=O)o2)CCCC3)c(cc2c1C(CC(O2)(C)C)O)OC
• Canonical SMILES: COc1cc2OC(C)(C)CC(c2c2c1c1CCCCc1c(=O)o2)O
• InChI: InChI=1S/C19H22O5/c1-19(2)9-12(20)16-14(24-19)8-13(22-3)15-10-6-4-5-7-11(10)18(21)23-17(15)16/h8,12,20H,4-7,9H2,1-3H3
• InChIKey: HYMYABCMHMJYMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-9-methoxy-5,5-dimethyl-6,18-dioxatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11(16)-tetraen-17-one
• IUPAC传统名: 3-hydroxy-9-methoxy-5,5-dimethyl-6,18-dioxatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11(16)-tetraen-17-one

登记号

• PubChem SID: 164264863
• PubChem CID: 4834950

理论计算性质

• Acid pKa: 13.830187
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4663775
• LogD (pH = 7.4): 2.4663773
• Log P: 2.4663775
• 摩尔折射率: 88.9534 cm^3
• 极化性: 34.640728 Å^3
• 极化表面积: 64.99 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