[(9R)-6,8-dimethyl-4-phenyl-3-oxabicyclo[3.3.1]non-6-en-9-yl]methyl 2-chloroacetate

• ChemBase编号: 180804
• 分子式: C19H23ClO3
• 平均质量: 334.83712
• 单一同位素质量: 334.13357228
• SMILES: C1(=CC(C2[C@H](C1C(OC2)c1ccccc1)COC(=O)CCl)C)C
• Canonical SMILES: ClCC(=O)OC[C@@H]1C2COC(C1C(=CC2C)C)c1ccccc1
• InChI: InChI=1S/C19H23ClO3/c1-12-8-13(2)18-16(11-22-17(21)9-20)15(12)10-23-19(18)14-6-4-3-5-7-14/h3-8,12,15-16,18-19H,9-11H2,1-2H3/t12?,15?,16-,18?,19?/m1/s1
• InChIKey: WDVFWRCDJREHFA-BROIYWOUSA-N

名称和登记号

名称

• IUPAC标准名: [(9R)-6,8-dimethyl-4-phenyl-3-oxabicyclo[3.3.1]non-6-en-9-yl]methyl 2-chloroacetate
• IUPAC传统名: [(9R)-6,8-dimethyl-4-phenyl-3-oxabicyclo[3.3.1]non-6-en-9-yl]methyl 2-chloroacetate

登记号

• PubChem SID: 164236714
• PubChem CID: 16395051

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5451663
• LogD (pH = 7.4): 3.5451663
• Log P: 3.5451663
• 摩尔折射率: 91.4315 cm^3
• 极化性: 35.84429 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 5
• 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