(3aR,4aR,9aS)-4-hydroxy-4a,5-dimethyl-3-methylidene-2H,3H,3aH,4H,4aH,5H,6H,7H,9H,9aH-naphtho[2,3-b]furan-2-one

• ChemBase编号: 207750
• 分子式: C15H20O3
• 平均质量: 248.3175
• 单一同位素质量: 248.1412445
• SMILES: [C@@H]12C(=C)C(=O)O[C@H]2CC2=CCCC([C@]2(C1O)C)C
• Canonical SMILES: O=C1O[C@@H]2[C@H](C1=C)C(O)[C@]1(C(=CCCC1C)C2)C
• InChI: InChI=1S/C15H20O3/c1-8-5-4-6-10-7-11-12(9(2)14(17)18-11)13(16)15(8,10)3/h6,8,11-13,16H,2,4-5,7H2,1,3H3/t8?,11-,12-,13?,15+/m0/s1
• InChIKey: YCGJWERFZRIVQQ-NRVKXGKRSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,4aR,9aS)-4-hydroxy-4a,5-dimethyl-3-methylidene-2H,3H,3aH,4H,4aH,5H,6H,7H,9H,9aH-naphtho[2,3-b]furan-2-one
• IUPAC传统名: (3aR,4aR,9aS)-4-hydroxy-4a,5-dimethyl-3-methylidene-3aH,4H,5H,6H,7H,9H,9aH-naphtho[2,3-b]furan-2-one

登记号

• PubChem SID: 164263660
• PubChem CID: 16401917

理论计算性质

• Acid pKa: 14.247294
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1107874
• LogD (pH = 7.4): 2.1107872
• Log P: 2.1107874
• 摩尔折射率: 68.6866 cm^3
• 极化性: 27.073835 Å^3
• 极化表面积: 46.53 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 Derivatives of Natural Compounds