(3aR,8aR,9aR)-5,8a-dimethyl-3-methylidene-2H,3H,3aH,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one

• ChemBase编号: 188328
• 分子式: C15H18O2
• 平均质量: 230.30222
• 单一同位素质量: 230.13067982
• SMILES: C12=C[C@@H]3C(=C)C(=O)O[C@@H]3C[C@]1(CCC=C2C)C
• Canonical SMILES: CC1=CCC[C@]2(C1=C[C@H]1[C@@H](C2)OC(=O)C1=C)C
• InChI: InChI=1S/C15H18O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h5,7,11,13H,2,4,6,8H2,1,3H3/t11-,13-,15-/m1/s1
• InChIKey: VABBBANAQPBXBX-UXIGCNINSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,8aR,9aR)-5,8a-dimethyl-3-methylidene-2H,3H,3aH,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one
• IUPAC传统名: (3aR,8aR,9aR)-5,8a-dimethyl-3-methylidene-3aH,7H,8H,9H,9aH-naphtho[2,3-b]furan-2-one

登记号

• PubChem SID: 164244238
• PubChem CID: 904198

理论计算性质

• Acid pKa: 5.9412627
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.761107
• LogD (pH = 7.4): 1.4822909
• Log P: 2.894462
• 摩尔折射率: 68.1199 cm^3
• 极化性: 26.212646 Å^3
• 极化表面积: 26.3 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