9-methoxy-5,5-dimethyl-6,18-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1,7,9,11(16)-tetraene-17-thione

• ChemBase编号: 218513
• 分子式: C19H22O3S
• 平均质量: 330.44118
• 单一同位素质量: 330.12896556
• SMILES: c12c(oc(=S)c3c1CCCC3)c1c(OC(CC1)(C)C)cc2OC
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c1CCCCc1c(=S)o2
• InChI: InChI=1S/C19H22O3S/c1-19(2)9-8-13-14(22-19)10-15(20-3)16-11-6-4-5-7-12(11)18(23)21-17(13)16/h10H,4-9H2,1-3H3
• InChIKey: OAWABMFIBLVXOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 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)-tetraene-17-thione
• IUPAC传统名: 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)-tetraene-17-thione

登记号

• PubChem SID: 164274423
• PubChem CID: 16408473

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.659852
• LogD (pH = 7.4): 4.659852
• Log P: 4.659852
• 摩尔折射率: 95.4724 cm^3
• 极化性: 37.316723 Å^3
• 极化表面积: 27.69 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