2-[(4aS,6aS,7R,8R,10bR)-5'-(hydroxymethyl)-3,6a,8,10b-tetramethyl-decahydro-1H-spiro[naphtho[2,1-d][1,3]dioxine-7,2'-oxolane]-5'-yl]ethan-1-ol

• ChemBase编号: 219438
• 分子式: C22H38O5
• 平均质量: 382.53412
• 单一同位素质量: 382.27192432
• SMILES: [C@]12([C@]3(OC(CC3)(CCO)CO)[C@@H](CCC1[C@]1([C@@H](OC(OC1)C)CC2)C)C)C
• Canonical SMILES: OCCC1(CO)CC[C@@]2(O1)[C@H](C)CCC1[C@]2(C)CC[C@H]2[C@@]1(C)COC(O2)C
• InChI: InChI=1S/C22H38O5/c1-15-5-6-17-19(3)14-25-16(2)26-18(19)7-8-20(17,4)22(15)10-9-21(13-24,27-22)11-12-23/h15-18,23-24H,5-14H2,1-4H3/t15-,16?,17?,18+,19+,20+,21?,22-/m1/s1
• InChIKey: QZOBEYQBKBPACE-CQBLAGPVSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aS,6aS,7R,8R,10bR)-5'-(hydroxymethyl)-3,6a,8,10b-tetramethyl-decahydro-1H-spiro[naphtho[2,1-d][1,3]dioxine-7,2'-oxolane]-5'-yl]ethan-1-ol
• IUPAC传统名: 2-[(4aS,6aS,7R,8R,10bR)-5'-(hydroxymethyl)-3,6a,8,10b-tetramethyl-octahydro-1H-spiro[naphtho[2,1-d][1,3]dioxine-7,2'-oxolane]-5'-yl]ethanol

登记号

• PubChem SID: 164275348
• PubChem CID: 16409343

理论计算性质

• Acid pKa: 14.348499
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2669005
• LogD (pH = 7.4): 2.2669005
• Log P: 2.2669005
• 摩尔折射率: 103.2559 cm^3
• 极化性: 41.66539 Å^3
• 极化表面积: 68.15 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