7-{[(6S,8aS)-1,6-dihydroxy-1,5,5,8a-tetramethyl-decahydronaphthalen-2-yl]methoxy}-2H-chromen-2-one

• ChemBase编号: 192194
• 分子式: C24H32O5
• 平均质量: 400.50788
• 单一同位素质量: 400.22497412
• SMILES: [C@@]12(C(C([C@H](CC2)O)(C)C)CCC(C1(O)C)COc1cc2oc(=O)ccc2cc1)C
• Canonical SMILES: O=c1ccc2c(o1)cc(cc2)OCC1CCC2[C@](C1(C)O)(C)CC[C@@H](C2(C)C)O
• InChI: InChI=1S/C24H32O5/c1-22(2)19-9-7-16(24(4,27)23(19,3)12-11-20(22)25)14-28-17-8-5-15-6-10-21(26)29-18(15)13-17/h5-6,8,10,13,16,19-20,25,27H,7,9,11-12,14H2,1-4H3/t16?,19?,20-,23-,24?/m0/s1
• InChIKey: VVIUWTVZXUPZRI-LOBXBJMUSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[(6S,8aS)-1,6-dihydroxy-1,5,5,8a-tetramethyl-decahydronaphthalen-2-yl]methoxy}-2H-chromen-2-one
• IUPAC传统名: 7-{[(6S,8aS)-1,6-dihydroxy-1,5,5,8a-tetramethyl-hexahydro-2H-naphthalen-2-yl]methoxy}chromen-2-one

登记号

• PubChem SID: 164248104
• PubChem CID: 42648574

理论计算性质

• Acid pKa: 14.294526
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4870458
• LogD (pH = 7.4): 3.4870458
• Log P: 3.4870458
• 摩尔折射率: 111.323 cm^3
• 极化性: 43.781742 Å^3
• 极化表面积: 75.99 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 Genuine Natural Compounds