(3'E)-8-(cyclohex-1-en-1-yl)-2-phenyl-3'-(phenylmethylidene)-2,4,5,6,7,8-hexahydrospiro[1-benzopyran-3,1'-cyclopentane]-2'-one

• ChemBase编号: 181765
• 分子式: C32H34O2
• 平均质量: 450.61116
• 单一同位素质量: 450.25588033
• SMILES: C12(C(=O)/C(=C/c3ccccc3)/CC2)C(OC2=C(C1)CCCC2C1=CCCCC1)c1ccccc1
• Canonical SMILES: O=C1/C(=C/c2ccccc2)/CCC21CC1=C(OC2c2ccccc2)C(CCC1)C1=CCCCC1
• InChI: InChI=1S/C32H34O2/c33-30-26(21-23-11-4-1-5-12-23)19-20-32(30)22-27-17-10-18-28(24-13-6-2-7-14-24)29(27)34-31(32)25-15-8-3-9-16-25/h1,3-5,8-9,11-13,15-16,21,28,31H,2,6-7,10,14,17-20,22H2/b26-21+
• InChIKey: CEWFKTJMXFUPQH-YYADALCUSA-N

名称和登记号

名称

• IUPAC标准名: (3'E)-8-(cyclohex-1-en-1-yl)-2-phenyl-3'-(phenylmethylidene)-2,4,5,6,7,8-hexahydrospiro[1-benzopyran-3,1'-cyclopentane]-2'-one
• IUPAC传统名: (3'E)-8-(cyclohex-1-en-1-yl)-2-phenyl-3'-(phenylmethylidene)-2,4,5,6,7,8-hexahydrospiro[1-benzopyran-3,1'-cyclopentane]-2'-one

登记号

• PubChem SID: 164237675
• PubChem CID: 5834218

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 7.7067103
• LogD (pH = 7.4): 7.7067103
• Log P: 7.7067103
• 摩尔折射率: 140.5354 cm^3
• 极化性: 54.02389 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds