[(13S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl N-propylcarbamate

• ChemBase编号: 182364
• 分子式: C22H31NO4
• 平均质量: 373.48584
• 单一同位素质量: 373.22530848
• SMILES: C12([C@H](C3C(Oc4c(C3OC1)cccc4)(CC2C)C)C)COC(=O)NCCC
• Canonical SMILES: CCCNC(=O)OCC12COC3C([C@@H]2C)C(CC1C)(C)Oc1c3cccc1
• InChI: InChI=1S/C22H31NO4/c1-5-10-23-20(24)26-13-22-12-25-19-16-8-6-7-9-17(16)27-21(4,11-14(22)2)18(19)15(22)3/h6-9,14-15,18-19H,5,10-13H2,1-4H3,(H,23,24)
• InChIKey: GXXFHMDMWMPTFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(13S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.0^2,^7.0^9,^1^4]hexadeca-2,4,6-trien-12-yl]methyl N-propylcarbamate
• IUPAC传统名: [(13S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.0^2,^7.0^9,^1^4]hexadeca-2,4,6-trien-12-yl]methyl N-propylcarbamate

登记号

• PubChem SID: 164238274
• PubChem CID: 16395429

理论计算性质

• Acid pKa: 15.6127615
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.648119
• LogD (pH = 7.4): 3.648119
• Log P: 3.648119
• 摩尔折射率: 102.8576 cm^3
• 极化性: 40.873596 Å^3
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Stereoisomers
• 分类: Derivatives & analogs of Natural Compounds