(1R,5R)-6-methyl-4-(4-methylcyclohex-3-en-1-yl)-3-oxabicyclo[3.3.1]non-6-ene

• ChemBase编号: 185310
• 分子式: C16H24O
• 平均质量: 232.36116
• 单一同位素质量: 232.18271539
• SMILES: [C@@H]12C(OC[C@H](C2)CC=C1C)C1CC=C(CC1)C
• Canonical SMILES: CC1=CCC(CC1)C1OC[C@@H]2C[C@H]1C(=CC2)C
• InChI: InChI=1S/C16H24O/c1-11-3-7-14(8-4-11)16-15-9-13(10-17-16)6-5-12(15)2/h3,5,13-16H,4,6-10H2,1-2H3/t13-,14?,15-,16?/m1/s1
• InChIKey: NFUGWSRCZPQFDC-YHNBSYBMSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-methyl-4-(4-methylcyclohex-3-en-1-yl)-3-oxabicyclo[3.3.1]non-6-ene
• IUPAC传统名: (1R,5R)-6-methyl-4-(4-methylcyclohex-3-en-1-yl)-3-oxabicyclo[3.3.1]non-6-ene

登记号

• PubChem SID: 164241220
• PubChem CID: 16396250

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.6226335
• LogD (pH = 7.4): 3.6226335
• Log P: 3.6226335
• 摩尔折射率: 73.1089 cm^3
• 极化性: 28.248886 Å^3
• 极化表面积: 9.23 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

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds