(3S)-14,16-bis[(3,4-dichlorophenyl)methoxy]-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecine-1,7-dione

• ChemBase编号: 211076
• 分子式: C32H30Cl4O5
• 平均质量: 636.3896
• 单一同位素质量: 634.08473478
• SMILES: C1(=O)c2c(cc(cc2/C=C/CCCC(=O)CCC[C@@H](O1)C)OCc1cc(c(cc1)Cl)Cl)OCc1cc(c(cc1)Cl)Cl
• Canonical SMILES: O=C1CCC/C=C/c2cc(OCc3ccc(c(c3)Cl)Cl)cc(c2C(=O)O[C@H](CCC1)C)OCc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C32H30Cl4O5/c1-20-6-5-9-24(37)8-4-2-3-7-23-16-25(39-18-21-10-12-26(33)28(35)14-21)17-30(31(23)32(38)41-20)40-19-22-11-13-27(34)29(36)15-22/h3,7,10-17,20H,2,4-6,8-9,18-19H2,1H3/b7-3+/t20-/m0/s1
• InChIKey: BMPSEXFJKPKTJR-BEGIUABZSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-14,16-bis[(3,4-dichlorophenyl)methoxy]-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecine-1,7-dione
• IUPAC传统名: (3S)-14,16-bis[(3,4-dichlorophenyl)methoxy]-3-methyl-4,5,6,8,9,10-hexahydro-3H-2-benzoxacyclotetradecine-1,7-dione

登记号

• PubChem SID: 164266986
• PubChem CID: 24280826

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 9.881079
• LogD (pH = 7.4): 9.881079
• Log P: 9.881079
• 摩尔折射率: 165.7485 cm^3
• 极化性: 64.13201 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 6
• 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