(1R,2R,5R,6S,8aS)-6-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-octahydro-2H-dispiro[naphthalene-1,2':5',3''-bis(oxolane)]-5''-one

• ChemBase编号: 119007
• 分子式: C20H32O5
• 平均质量: 352.46508
• 单一同位素质量: 352.22497412
• SMILES: [C@]12([C@]3(OC4(CC(=O)OC4)CC3)[C@@H](CCC1[C@@]([C@H](CC2)O)(CO)C)C)C
• Canonical SMILES: OC[C@]1(C)[C@@H](O)CC[C@]2(C1CC[C@H]([C@@]12CCC2(O1)COC(=O)C2)C)C
• InChI: InChI=1S/C20H32O5/c1-13-4-5-14-17(2,11-21)15(22)6-7-18(14,3)20(13)9-8-19(25-20)10-16(23)24-12-19/h13-15,21-22H,4-12H2,1-3H3/t13-,14?,15+,17+,18+,19?,20-/m1/s1
• InChIKey: XCEIXRWKIFQZDC-GNQMFGHGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,5R,6S,8aS)-6-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-octahydro-2H-dispiro[naphthalene-1,2':5',3''-bis(oxolane)]-5''-one
• IUPAC传统名: (1R,2R,5R,6S,8aS)-6-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-hexahydro-2H-dispiro[naphthalene-1,2':5',3''-bis(oxolane)]-5''-one
• 别名: (1R,2R,5R,6S,8aS)-6-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-octahydro-2H-dispiro[naphthalene-1,2':5',3''-bis(oxolane)]-5''-one

登记号

• PubChem SID: 162107252
• PubChem CID: 16394485

理论计算性质

• Acid pKa: 14.485736
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8221481
• LogD (pH = 7.4): 1.8221481
• Log P: 1.8221481
• 摩尔折射率: 92.2048 cm^3
• 极化性: 37.37917 Å^3
• 极化表面积: 75.99 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true