[(9R)-4-(2H-1,3-benzodioxol-5-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-pentylcarbamate

• ChemBase编号: 182318
• 分子式: C25H35NO5
• 平均质量: 429.5491
• 单一同位素质量: 429.25152323
• SMILES: C12([C@@H](C(C(=CC1C)C)C(OC2)c1cc2c(OCO2)cc1)C)COC(=O)NCCCCC
• Canonical SMILES: CCCCCNC(=O)OCC12COC(C([C@H]2C)C(=CC1C)C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H35NO5/c1-5-6-7-10-26-24(27)29-14-25-13-28-23(22(18(25)4)16(2)11-17(25)3)19-8-9-20-21(12-19)31-15-30-20/h8-9,11-12,17-18,22-23H,5-7,10,13-15H2,1-4H3,(H,26,27)/t17?,18-,22?,23?,25?/m1/s1
• InChIKey: BTQCHPRUVKAYMZ-ZPPQYTOJSA-N

名称和登记号

名称

• IUPAC标准名: [(9R)-4-(2H-1,3-benzodioxol-5-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-pentylcarbamate
• IUPAC传统名: [(9R)-4-(2H-1,3-benzodioxol-5-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-pentylcarbamate

登记号

• PubChem SID: 164238228
• PubChem CID: 16395417

理论计算性质

• Acid pKa: 15.779594
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.745609
• LogD (pH = 7.4): 4.745609
• Log P: 4.745609
• 摩尔折射率: 118.8143 cm^3
• 极化性: 46.833614 Å^3
• 极化表面积: 66.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Isomers (9:1)
• 分类: Derivatives & analogs of Natural Compounds