(3aS,4aS,5R,7S,7aS,9aS)-4,5,7-trihydroxy-4a,8-dimethyl-3-methylidene-dodecahydroazuleno[6,5-b]furan-2-one

• ChemBase编号: 207078
• 分子式: C15H22O5
• 平均质量: 282.33218
• 单一同位素质量: 282.1467238
• SMILES: [C@@]12(C([C@@H]3C(=C)C(=O)O[C@H]3CC([C@@H]1[C@H](C[C@H]2O)O)C)O)C
• Canonical SMILES: CC1C[C@@H]2OC(=O)C(=C)[C@H]2C([C@]2([C@H]1[C@@H](O)C[C@H]2O)C)O
• InChI: InChI=1S/C15H22O5/c1-6-4-9-11(7(2)14(19)20-9)13(18)15(3)10(17)5-8(16)12(6)15/h6,8-13,16-18H,2,4-5H2,1,3H3/t6?,8-,9-,10+,11+,12+,13?,15+/m0/s1
• InChIKey: CHHJAEIMNOFHLW-VDPJQQRPSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,4aS,5R,7S,7aS,9aS)-4,5,7-trihydroxy-4a,8-dimethyl-3-methylidene-dodecahydroazuleno[6,5-b]furan-2-one
• IUPAC传统名: (3aS,4aS,5R,7S,7aS,9aS)-4,5,7-trihydroxy-4a,8-dimethyl-3-methylidene-octahydro-3aH-azuleno[6,5-b]furan-2-one

登记号

• PubChem SID: 164262988
• PubChem CID: 16401759

理论计算性质

• Acid pKa: 13.987568
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.09600308
• LogD (pH = 7.4): -0.09600319
• Log P: -0.09600308
• 摩尔折射率: 70.901 cm^3
• 极化性: 28.616226 Å^3
• 极化表面积: 86.99 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Genuine Natural Compounds