(3'E)-8-(cyclohex-1-en-1-yl)-8a-hydroxy-2-phenyl-3'-(phenylmethylidene)-octahydrospiro[1-benzopyran-3,1'-cyclopentane]-2'-one

• ChemBase编号: 184667
• 分子式: C32H36O3
• 平均质量: 468.62644
• 单一同位素质量: 468.26644501
• SMILES: C12(C(=O)/C(=C/c3ccccc3)/CC2)C(OC2(C(C3=CCCCC3)CCCC2C1)O)c1ccccc1
• Canonical SMILES: O=C1/C(=C/c2ccccc2)/CCC21CC1CCCC(C1(OC2c1ccccc1)O)C1=CCCCC1
• InChI: InChI=1S/C32H36O3/c33-29-26(21-23-11-4-1-5-12-23)19-20-31(29)22-27-17-10-18-28(24-13-6-2-7-14-24)32(27,34)35-30(31)25-15-8-3-9-16-25/h1,3-5,8-9,11-13,15-16,21,27-28,30,34H,2,6-7,10,14,17-20,22H2/b26-21+
• InChIKey: XZZPIAIYKCQMDS-YYADALCUSA-N

名称和登记号

名称

• IUPAC标准名: (3'E)-8-(cyclohex-1-en-1-yl)-8a-hydroxy-2-phenyl-3'-(phenylmethylidene)-octahydrospiro[1-benzopyran-3,1'-cyclopentane]-2'-one
• IUPAC传统名: (3'E)-8-(cyclohex-1-en-1-yl)-8a-hydroxy-2-phenyl-3'-(phenylmethylidene)-hexahydro-2H-spiro[1-benzopyran-3,1'-cyclopentane]-2'-one

登记号

• PubChem SID: 164240577
• PubChem CID: 6373726

理论计算性质

• Acid pKa: 11.578156
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 7.7421923
• LogD (pH = 7.4): 7.742164
• Log P: 7.7421927
• 摩尔折射率: 140.8093 cm^3
• 极化性: 54.84333 Å^3
• 极化表面积: 46.53 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: Derivatives & analogs of Natural Compounds