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

• ChemBase编号: 187311
• 分子式: C20H29NO4
• 平均质量: 347.44856
• 单一同位素质量: 347.20965841
• SMILES: [C@]12(C([C@@H](C(=CC1C)C)C(OC2)c1occc1)C)COC(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)OC[C@]12COC([C@@H](C2C)C(=CC1C)C)c1ccco1)C
• InChI: InChI=1S/C20H29NO4/c1-12(2)21-19(22)25-11-20-10-24-18(16-7-6-8-23-16)17(15(20)5)13(3)9-14(20)4/h6-9,12,14-15,17-18H,10-11H2,1-5H3,(H,21,22)/t14?,15?,17?,18?,20-/m1/s1
• InChIKey: ABFSDSQOZYJGJO-ACJVDORSSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164243221
• PubChem CID: 44891312

理论计算性质

• Acid pKa: 14.993464
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1875372
• LogD (pH = 7.4): 3.1875372
• Log P: 3.1875372
• 摩尔折射率: 96.1311 cm^3
• 极化性: 37.556244 Å^3
• 极化表面积: 60.7 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: Rare Derivatives of Natural Compounds