7-{[(1S,6Z,8aS)-6-(hydroxyimino)-2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methoxy}-2H-chromen-2-one

• ChemBase编号: 183260
• 分子式: C24H29NO4
• 平均质量: 395.49136
• 单一同位素质量: 395.20965841
• SMILES: [C@@]12(C(C(/C(=N\O)/CC2)(C)C)CC=C([C@@H]1COc1cc2oc(=O)ccc2cc1)C)C
• Canonical SMILES: O/N=C\1/CC[C@]2(C(C1(C)C)CC=C([C@@H]2COc1ccc2c(c1)oc(=O)cc2)C)C
• InChI: InChI=1S/C24H29NO4/c1-15-5-9-20-23(2,3)21(25-27)11-12-24(20,4)18(15)14-28-17-8-6-16-7-10-22(26)29-19(16)13-17/h5-8,10,13,18,20,27H,9,11-12,14H2,1-4H3/b25-21-/t18-,20?,24+/m0/s1
• InChIKey: QYLWHDVJPCDLGF-BVHCTNCESA-N

名称和登记号

名称

• IUPAC标准名: 7-{[(1S,6Z,8aS)-6-(hydroxyimino)-2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methoxy}-2H-chromen-2-one
• IUPAC传统名: 7-{[(1S,6Z,8aS)-6-(hydroxyimino)-2,5,5,8a-tetramethyl-4,4a,7,8-tetrahydro-1H-naphthalen-1-yl]methoxy}chromen-2-one

登记号

• PubChem SID: 164239170
• PubChem CID: 16395653

理论计算性质

• Acid pKa: 11.249243
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.8500433
• LogD (pH = 7.4): 4.8501077
• Log P: 4.8501706
• 摩尔折射率: 113.6661 cm^3
• 极化性: 43.716896 Å^3
• 极化表面积: 68.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds