10'-hydroxy-6'-methyl-4',8'-dihydro-3'H-spiro[cyclohexane-1,2'-pyrano[3,2-g]chromene]-8'-one

• ChemBase编号: 218395
• 分子式: C18H20O4
• 平均质量: 300.349
• 单一同位素质量: 300.13615912
• SMILES: c12c(c3c(cc1c(cc(=O)o2)C)CCC1(O3)CCCCC1)O
• Canonical SMILES: O=c1cc(C)c2c(o1)c(O)c1c(c2)CCC2(O1)CCCCC2
• InChI: InChI=1S/C18H20O4/c1-11-9-14(19)21-17-13(11)10-12-5-8-18(6-3-2-4-7-18)22-16(12)15(17)20/h9-10,20H,2-8H2,1H3
• InChIKey: NLCPWZUIGBMEMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10'-hydroxy-6'-methyl-4',8'-dihydro-3'H-spiro[cyclohexane-1,2'-pyrano[3,2-g]chromene]-8'-one
• IUPAC传统名: 10'-hydroxy-6'-methyl-3',4'-dihydrospiro[cyclohexane-1,2'-pyrano[3,2-g]chromene]-8'-one

登记号

• PubChem SID: 164274305
• PubChem CID: 16408363

理论计算性质

• Acid pKa: 10.764038
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.4790115
• LogD (pH = 7.4): 4.478828
• Log P: 4.479014
• 摩尔折射率: 83.0891 cm^3
• 极化性: 32.025623 Å^3
• 极化表面积: 55.76 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds