1-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-6-methyl-8-(2,6,6-trimethylcyclohex-1-en-1-yl)octa-3,5-dien-2-one

• ChemBase编号: 187917
• 分子式: C30H41NO4
• 平均质量: 479.65084
• 单一同位素质量: 479.3035588
• SMILES: c12C(N(CCc2cc2c(c1OC)OCO2)C)CC(=O)/C=C/C=C(\CCC1=C(CCCC1(C)C)C)/C
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)/C=C/C=C(\CCC2=C(C)CCCC2(C)C)/C)C)cc2c1OCO2
• InChI: InChI=1S/C30H41NO4/c1-20(12-13-24-21(2)10-8-15-30(24,3)4)9-7-11-23(32)18-25-27-22(14-16-31(25)5)17-26-28(29(27)33-6)35-19-34-26/h7,9,11,17,25H,8,10,12-16,18-19H2,1-6H3
• InChIKey: MURVJQSDIIPTEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-6-methyl-8-(2,6,6-trimethylcyclohex-1-en-1-yl)octa-3,5-dien-2-one
• IUPAC传统名: 1-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-6-methyl-8-(2,6,6-trimethylcyclohex-1-en-1-yl)octa-3,5-dien-2-one

登记号

• PubChem SID: 164243827
• PubChem CID: 16396914

理论计算性质

• Acid pKa: 18.41934
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.899414
• LogD (pH = 7.4): 6.22366
• Log P: 6.35354
• 摩尔折射率: 143.5756 cm^3
• 极化性: 55.1694 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Z/E & Conformers
• 分类: Rare Derivatives of Natural Compounds