methyl 2-{3,9-dimethyl-2,4-dioxaspiro[5.5]undec-8-en-3-yl}acetate

• ChemBase编号: 180666
• 分子式: C14H22O4
• 平均质量: 254.32208
• 单一同位素质量: 254.15180918
• SMILES: C1(CC(=O)OC)(OC[C@@]2(CO1)CC=C(CC2)C)C
• Canonical SMILES: COC(=O)CC1(C)OC[C@]2(CO1)CCC(=CC2)C
• InChI: InChI=1S/C14H22O4/c1-11-4-6-14(7-5-11)9-17-13(2,18-10-14)8-12(15)16-3/h4H,5-10H2,1-3H3/t13?,14-
• InChIKey: UZBQOJNXVXLVDR-XPIONCDUSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{3,9-dimethyl-2,4-dioxaspiro[5.5]undec-8-en-3-yl}acetate
• IUPAC传统名: methyl 2-{3,9-dimethyl-2,4-dioxaspiro[5.5]undec-8-en-3-yl}acetate

登记号

• PubChem SID: 164236576
• PubChem CID: 927451

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1239345
• LogD (pH = 7.4): 2.1239345
• Log P: 2.1239345
• 摩尔折射率: 68.4236 cm^3
• 极化性: 26.98499 Å^3
• 极化表面积: 44.76 Å^2
• 可自由旋转的化学键: 3
• 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