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

• ChemBase编号: 187145
• 分子式: C24H28O4
• 平均质量: 380.47672
• 单一同位素质量: 380.19875938
• SMILES: [C@@]12(C(C(C(=O)CC2)(C)C)CC=C([C@H]1COc1cc2oc(=O)ccc2cc1)C)C
• Canonical SMILES: CC1=CCC2[C@]([C@@H]1COc1ccc3c(c1)oc(=O)cc3)(C)CCC(=O)C2(C)C
• InChI: InChI=1S/C24H28O4/c1-15-5-9-20-23(2,3)21(25)11-12-24(20,4)18(15)14-27-17-8-6-16-7-10-22(26)28-19(16)13-17/h5-8,10,13,18,20H,9,11-12,14H2,1-4H3/t18-,20?,24-/m1/s1
• InChIKey: VPAXJOUATWLOPR-JGJQPKLHSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164243055
• PubChem CID: 16396747

理论计算性质

• Acid pKa: 19.980951
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.8406906
• LogD (pH = 7.4): 4.8406906
• Log P: 4.8406906
• 摩尔折射率: 109.8444 cm^3
• 极化性: 42.370037 Å^3
• 极化表面积: 52.6 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: Genuine Natural Compounds