(3S)-12-hydroxy-14-methoxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclododecin-1-one

• ChemBase编号: 305923
• 分子式: C17H24O4
• 平均质量: 292.37006
• 单一同位素质量: 292.16745925
• SMILES: c1c(cc2c(c1OC)C(=O)O[C@H](CCCCCCC2)C)O
• Canonical SMILES: COc1cc(O)cc2c1C(=O)O[C@@H](C)CCCCCCC2
• InChI: InChI=1S/C17H24O4/c1-12-8-6-4-3-5-7-9-13-10-14(18)11-15(20-2)16(13)17(19)21-12/h10-12,18H,3-9H2,1-2H3/t12-/m0/s1
• InChIKey: OKWRDLQBKAOJNC-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-12-hydroxy-14-methoxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclododecin-1-one
• IUPAC传统名: (3S)-12-hydroxy-14-methoxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-2-benzoxacyclododecin-1-one
• 别名: Lasiodiplodin

登记号

• CAS号: 32885-81-7

理论计算性质

• Acid pKa: 8.64136
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.43905
• LogD (pH = 7.4): 4.4153113
• Log P: 4.4393616
• 摩尔折射率: 81.8618 cm^3
• 极化性: 31.801702 Å^3
• 极化表面积: 55.76 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder