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

• ChemBase编号: 184680
• 分子式: C18H29NO3
• 平均质量: 307.42776
• 单一同位素质量: 307.21474379
• SMILES: [C@]12([C@H](C(C(=CC1C)C)C(OC2)C=C)C)COC(=O)NC(C)C
• Canonical SMILES: C=CC1OC[C@@]2([C@H](C1C(=CC2C)C)C)COC(=O)NC(C)C
• InChI: InChI=1S/C18H29NO3/c1-7-15-16-12(4)8-13(5)18(9-21-15,14(16)6)10-22-17(20)19-11(2)3/h7-8,11,13-16H,1,9-10H2,2-6H3,(H,19,20)/t13?,14-,15?,16?,18-/m1/s1
• InChIKey: URFXFCPVDBSKQJ-OIJGMWSASA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164240590
• PubChem CID: 16396053

理论计算性质

• Acid pKa: 15.653165
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1340673
• LogD (pH = 7.4): 3.1340673
• Log P: 3.1340673
• 摩尔折射率: 88.2903 cm^3
• 极化性: 34.53312 Å^3
• 极化表面积: 47.56 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