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

• ChemBase编号: 181508
• 分子式: C22H31NO4
• 平均质量: 373.48584
• 单一同位素质量: 373.22530848
• SMILES: [C@]12([C@H](C(C(OC2)c2c(O)cccc2)C(=CC1C)C)C)COC(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)OC[C@]12COC(C([C@@H]2C)C(=CC1C)C)c1ccccc1O)C
• InChI: InChI=1S/C22H31NO4/c1-13(2)23-21(25)27-12-22-11-26-20(17-8-6-7-9-18(17)24)19(16(22)5)14(3)10-15(22)4/h6-10,13,15-16,19-20,24H,11-12H2,1-5H3,(H,23,25)/t15?,16-,19?,20?,22-/m1/s1
• InChIKey: DWTIHMGOTJWGAI-IRRRTRABSA-N

名称和登记号

名称

• IUPAC标准名: [(1R,9R)-4-(2-hydroxyphenyl)-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-(2-hydroxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-isopropylcarbamate

登记号

• PubChem SID: 164237418
• PubChem CID: 16395219

理论计算性质

• Acid pKa: 9.082121
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.8236122
• LogD (pH = 7.4): 3.8148444
• Log P: 3.8237252
• 摩尔折射率: 105.7211 cm^3
• 极化性: 41.286236 Å^3
• 极化表面积: 67.79 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

• 分类: Derivatives & analogs of Natural Compounds