[(9S)-6,8,9-trimethyl-4-pentyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate

• ChemBase编号: 184123
• 分子式: C19H32O3
• 平均质量: 308.45558
• 单一同位素质量: 308.23514488
• SMILES: C12([C@H](C(C(=CC1C)C)C(OC2)CCCCC)C)COC(=O)C
• Canonical SMILES: CCCCCC1OCC2([C@H](C1C(=CC2C)C)C)COC(=O)C
• InChI: InChI=1S/C19H32O3/c1-6-7-8-9-17-18-13(2)10-14(3)19(12-22-17,15(18)4)11-21-16(5)20/h10,14-15,17-18H,6-9,11-12H2,1-5H3/t14?,15-,17?,18?,19?/m0/s1
• InChIKey: PXYJMKXLGSFPLG-BLQGDCDHSA-N

名称和登记号

名称

• IUPAC标准名: [(9S)-6,8,9-trimethyl-4-pentyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
• IUPAC传统名: [(9S)-6,8,9-trimethyl-4-pentyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate

登记号

• PubChem SID: 164240033
• PubChem CID: 16395892

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9523404
• LogD (pH = 7.4): 3.9523404
• Log P: 3.9523404
• 摩尔折射率: 89.4624 cm^3
• 极化性: 35.48057 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 7
• 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