[(1R,9R)-4-hexyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-butylcarbamate

• ChemBase编号: 184847
• 分子式: C23H41NO3
• 平均质量: 379.57654
• 单一同位素质量: 379.30864418
• SMILES: [C@]12([C@H](C(C(=CC1C)C)C(OC2)CCCCCC)C)COC(=O)NCCCC
• Canonical SMILES: CCCCCCC1OC[C@@]2([C@H](C1C(=CC2C)C)C)COC(=O)NCCCC
• InChI: InChI=1S/C23H41NO3/c1-6-8-10-11-12-20-21-17(3)14-18(4)23(15-26-20,19(21)5)16-27-22(25)24-13-9-7-2/h14,18-21H,6-13,15-16H2,1-5H3,(H,24,25)/t18?,19-,20?,21?,23-/m1/s1
• InChIKey: BLVSFQBWYSMWEE-XKFVAKCWSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164240757
• PubChem CID: 16396101

理论计算性质

• Acid pKa: 16.019974
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.6109385
• LogD (pH = 7.4): 5.6109385
• Log P: 5.6109385
• 摩尔折射率: 111.5104 cm^3
• 极化性: 43.984512 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds