3,9-bis[6-methyl-4-(4-methylpent-3-en-1-yl)cyclohex-3-en-1-yl]-2,4,8,10-tetraoxaspiro[5.5]undecane

• ChemBase编号: 180588
• 分子式: C33H52O4
• 平均质量: 512.76358
• 单一同位素质量: 512.38656014
• SMILES: C12(COC(OC1)C1C(CC(=CC1)CCC=C(C)C)C)COC(OC2)C1C(CC(=CC1)CCC=C(C)C)C
• Canonical SMILES: CC1CC(=CCC1C1OCC2(CO1)COC(OC2)C1CC=C(CC1C)CCC=C(C)C)CCC=C(C)C
• InChI: InChI=1S/C33H52O4/c1-23(2)9-7-11-27-13-15-29(25(5)17-27)31-34-19-33(20-35-31)21-36-32(37-22-33)30-16-14-28(18-26(30)6)12-8-10-24(3)4/h9-10,13-14,25-26,29-32H,7-8,11-12,15-22H2,1-6H3
• InChIKey: JNVXTJUARFISBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,9-bis[6-methyl-4-(4-methylpent-3-en-1-yl)cyclohex-3-en-1-yl]-2,4,8,10-tetraoxaspiro[5.5]undecane
• IUPAC传统名: 3,9-bis[6-methyl-4-(4-methylpent-3-en-1-yl)cyclohex-3-en-1-yl]-2,4,8,10-tetraoxaspiro[5.5]undecane

登记号

• PubChem SID: 164236498
• PubChem CID: 3657437

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 7.7988367
• LogD (pH = 7.4): 7.7988367
• Log P: 7.7988367
• 摩尔折射率: 155.3697 cm^3
• 极化性: 60.413174 Å^3
• 极化表面积: 36.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds