(4R,6S)-6-{2-[(1S,2S,8S,8aR)-8-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl}-4-hydroxyoxan-2-one

• ChemBase编号: 5850
• 分子式: C18H26O4
• 平均质量: 306.39664
• 单一同位素质量: 306.18310931
• SMILES: O[C@@H]1C[C@@H](OC(=O)C1)CC[C@H]1[C@@H](C)C=CC2=CCC[C@H](O)[C@H]12
• Canonical SMILES: O[C@@H]1C[C@H](CC[C@H]2[C@@H](C)C=CC3=CCC[C@@H]([C@H]23)O)OC(=O)C1
• InChI: InChI=1S/C18H26O4/c1-11-5-6-12-3-2-4-16(20)18(12)15(11)8-7-14-9-13(19)10-17(21)22-14/h3,5-6,11,13-16,18-20H,2,4,7-10H2,1H3/t11-,13+,14-,15-,16-,18-/m0/s1
• InChIKey: WWSNTLOVYSRDEL-TVKPWXLESA-N

名称和登记号

名称

• IUPAC标准名: (4R,6S)-6-{2-[(1S,2S,8S,8aR)-8-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl}-4-hydroxyoxan-2-one
• IUPAC传统名: (4R,6S)-6-{2-[(1S,2S,8S,8aR)-8-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl}-4-hydroxyoxan-2-one
• 别名: (1S,7S,8S,8AR)-1,2,3,7,8,8A-HEXAHYDRO-7-METHYL-8-[2-[(2R,4R)-TETRAHYDRO-4-HY DROXY-6-OXO-2H-PYRAN-2-YL]ETHYL]-1-NAPHTHALENOL

登记号

• PubChem SID: 99444695; 160969277
• PubChem CID: 4369567

理论计算性质

JChem

• Acid pKa: 14.914537
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4859514
• LogD (pH = 7.4): 1.4859515
• Log P: 1.4859517
• 摩尔折射率: 85.6799 cm^3
• 极化性: 33.223743 Å^3
• 极化表面积: 66.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.73
• LOG S: -3.07
• 溶解度: 2.60e-01 g/l

详细说明

DrugBank - DB08224

Drug information: experimental