(4E)-6-phenyl-4-(phenylmethylidene)-1H,2H,3H,4H,6H,6aH,7H,8H,9H-cyclohexa[c]isochromene

• ChemBase编号: 182173
• 分子式: C26H26O
• 平均质量: 354.48404
• 单一同位素质量: 354.19836545
• SMILES: C12=C(C3=CCCCC3C(O1)c1ccccc1)CCC/C/2=C\c1ccccc1
• Canonical SMILES: c1ccc(cc1)/C=C/1\CCCC2=C1OC(c1ccccc1)C1C2=CCCC1
• InChI: InChI=1S/C26H26O/c1-3-10-19(11-4-1)18-21-14-9-17-24-22-15-7-8-16-23(22)25(27-26(21)24)20-12-5-2-6-13-20/h1-6,10-13,15,18,23,25H,7-9,14,16-17H2/b21-18+
• InChIKey: GTCWXHKGVTZFCQ-DYTRJAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4E)-6-phenyl-4-(phenylmethylidene)-1H,2H,3H,4H,6H,6aH,7H,8H,9H-cyclohexa[c]isochromene
• IUPAC传统名: (4E)-6-phenyl-4-(phenylmethylidene)-1H,2H,3H,6H,6aH,7H,8H,9H-cyclohexa[c]isochromene

登记号

• PubChem SID: 164238083
• PubChem CID: 5936933

理论计算性质

• Log P: 5.960444
• 摩尔折射率: 114.1649 cm^3
• 极化性: 43.669453 Å^3
• 极化表面积: 9.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 5.960444
• LogD (pH = 7.4): 5.960444

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds