[(1S,5R)-4-hexyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate

• ChemBase编号: 185418
• 分子式: C20H34O3
• 平均质量: 322.48216
• 单一同位素质量: 322.25079495
• SMILES: [C@@]12(C([C@H](C(=CC1C)C)C(OC2)CCCCCC)C)COC(=O)C
• Canonical SMILES: CCCCCCC1OC[C@]2(C([C@@H]1C(=CC2C)C)C)COC(=O)C
• InChI: InChI=1S/C20H34O3/c1-6-7-8-9-10-18-19-14(2)11-15(3)20(13-23-18,16(19)4)12-22-17(5)21/h11,15-16,18-19H,6-10,12-13H2,1-5H3/t15?,16?,18?,19-,20+/m0/s1
• InChIKey: AJARVPVQKHTUGJ-KXEJGESISA-N

名称和登记号

名称

• IUPAC标准名: [(1S,5R)-4-hexyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
• IUPAC传统名: [(1S,5R)-4-hexyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate

登记号

• PubChem SID: 164241328
• PubChem CID: 16396281

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.3969088
• LogD (pH = 7.4): 4.3969088
• Log P: 4.3969088
• 摩尔折射率: 94.0634 cm^3
• 极化性: 37.323338 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 8
• 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