4-[(1R,5R)-4,4,8-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol

• ChemBase编号: 180860
• 分子式: C17H22O2
• 平均质量: 258.35538
• 单一同位素质量: 258.16197994
• SMILES: O1C([C@H]2C[C@@H](C1(C)C)CC=C2C)c1ccc(cc1)O
• Canonical SMILES: CC1=CC[C@H]2C[C@@H]1C(OC2(C)C)c1ccc(cc1)O
• InChI: InChI=1S/C17H22O2/c1-11-4-7-13-10-15(11)16(19-17(13,2)3)12-5-8-14(18)9-6-12/h4-6,8-9,13,15-16,18H,7,10H2,1-3H3/t13-,15-,16?/m1/s1
• InChIKey: BBZPJHFECDCNGT-CWSLVUQWSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1R,5R)-4,4,8-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
• IUPAC传统名: 4-[(1R,5R)-4,4,8-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol

登记号

• PubChem SID: 164236770
• PubChem CID: 16395068

理论计算性质

• Acid pKa: 9.471951
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.744924
• LogD (pH = 7.4): 3.7413273
• Log P: 3.74497
• 摩尔折射率: 77.6158 cm^3
• 极化性: 30.18808 Å^3
• 极化表面积: 29.46 Å^2
• 可自由旋转的化学键: 1
• 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