(4aR,5R,8aR,9aS)-5,9a-dihydroxy-3,5,8a-trimethyl-2H,4H,4aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one

• ChemBase编号: 305344
• 分子式: C15H22O4
• 平均质量: 266.33278
• 单一同位素质量: 266.15180918
• SMILES: C1C[C@]([C@H]2[C@](C1)(C[C@]1(C(=C(C(=O)O1)C)C2)O)C)(O)C
• Canonical SMILES: O=C1O[C@@]2(C(=C1C)C[C@@H]1[C@](C2)(C)CCC[C@@]1(C)O)O
• InChI: InChI=1S/C15H22O4/c1-9-10-7-11-13(2,5-4-6-14(11,3)17)8-15(10,18)19-12(9)16/h11,17-18H,4-8H2,1-3H3/t11-,13-,14-,15+/m1/s1
• InChIKey: VMMYFJSUBISYEJ-NGFQHRJXSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,5R,8aR,9aS)-5,9a-dihydroxy-3,5,8a-trimethyl-2H,4H,4aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one
• IUPAC传统名: (4aR,5R,8aR,9aS)-5,9a-dihydroxy-3,5,8a-trimethyl-4H,4aH,6H,7H,8H,9H-naphtho[2,3-b]furan-2-one
• 别名: 4,8-Dihydroxyeudesm-7(11)-en-12,8-olide

登记号

• CAS号: 1231208-53-9

理论计算性质

• Acid pKa: 11.250356
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9483898
• LogD (pH = 7.4): 1.9483294
• Log P: 1.9483906
• 摩尔折射率: 70.4086 cm^3
• 极化性: 27.95942 Å^3
• 极化表面积: 66.76 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder