(3'E)-8a-hydroxy-4-(4-methoxyphenyl)-2-phenyl-3'-(phenylmethylidene)-octahydrospiro[1-benzopyran-3,1'-cyclopentane]-2'-one

• ChemBase编号: 184952
• 分子式: C33H34O4
• 平均质量: 494.62066
• 单一同位素质量: 494.24570957
• SMILES: C12(C(OC3(C(C1c1ccc(cc1)OC)CCCC3)O)c1ccccc1)C(=O)/C(=C/c1ccccc1)/CC2
• Canonical SMILES: COc1ccc(cc1)C1C2CCCCC2(O)OC(C21CC/C(=C\c1ccccc1)/C2=O)c1ccccc1
• InChI: InChI=1S/C33H34O4/c1-36-27-17-15-24(16-18-27)29-28-14-8-9-20-33(28,35)37-31(25-12-6-3-7-13-25)32(29)21-19-26(30(32)34)22-23-10-4-2-5-11-23/h2-7,10-13,15-18,22,28-29,31,35H,8-9,14,19-21H2,1H3/b26-22+
• InChIKey: RKBDOAXHCTZDTQ-XTCLZLMSSA-N

名称和登记号

名称

• IUPAC标准名: (3'E)-8a-hydroxy-4-(4-methoxyphenyl)-2-phenyl-3'-(phenylmethylidene)-octahydrospiro[1-benzopyran-3,1'-cyclopentane]-2'-one
• IUPAC传统名: (3'E)-8a-hydroxy-4-(4-methoxyphenyl)-2-phenyl-3'-(phenylmethylidene)-hexahydro-2H-spiro[1-benzopyran-3,1'-cyclopentane]-2'-one

登记号

• PubChem SID: 164240862
• PubChem CID: 5858771

理论计算性质

• Acid pKa: 11.816433
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 7.3300323
• LogD (pH = 7.4): 7.330016
• Log P: 7.330033
• 摩尔折射率: 145.4993 cm^3
• 极化性: 56.862427 Å^3
• 极化表面积: 55.76 Å^2
• 可自由旋转的化学键: 4
• 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