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

• ChemBase编号: 182631
• 分子式: C23H31NO5
• 平均质量: 401.49594
• 单一同位素质量: 401.2202231
• SMILES: [C@]12([C@H](C(C(=CC1C)C)C(OC2)c1cc2c(OCO2)cc1)C)COC(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)OC[C@]12COC(C([C@@H]2C)C(=CC1C)C)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C23H31NO5/c1-13(2)24-22(25)27-11-23-10-26-21(20(16(23)5)14(3)8-15(23)4)17-6-7-18-19(9-17)29-12-28-18/h6-9,13,15-16,20-21H,10-12H2,1-5H3,(H,24,25)/t15?,16-,20?,21?,23-/m1/s1
• InChIKey: KXOHUCVGAGGFNH-ZTPBVEAGSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164238541
• PubChem CID: 16395492

理论计算性质

• Acid pKa: 15.278869
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.750524
• LogD (pH = 7.4): 3.750524
• Log P: 3.750524
• 摩尔折射率: 109.5071 cm^3
• 极化性: 43.15626 Å^3
• 极化表面积: 66.02 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

• 分类: Derivatives & analogs of Natural Compounds