5262-69-1 (异松香酸,Isomorellic acid)

CAS号:
5262-69-1
中文名称:
异松香酸
英文名称:
Isomorellic acid
分子式:
C33H36O8
分子量:
560.63

异松香酸(5262-69-1)名称与标识符

名称

英文别名:
Isomorellic acid;CID 101389907;(E)-4-[(1S,2S,17S,19R)-12-Hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-tr;5262-69-1;Morellic acid;5304-71-2;FT-0776078;4-[12-Hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic acid;AKOS040761902;DA-64555;Crotonic acid, 2-methyl-4-(3a,4,5,7-tetrahydro-8-hydroxy-3,3,11,11-tetramethyl-13-(3-methyl-2-butenyl)-7,15-dioxo-1,5-methano-1H,3H,11H-furo(3,4-g)pyrano(3,2-b)xanthen-1-yl)-, stereoisomer;(E)-4-[12-Hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic acid;Crotonic acid, 2-methyl-4-[3a,4,5,7-tetrahydro-8-hydroxy-3,3,11,11-tetramethyl-13-(3-methyl-2-butenyl)-7,15-dioxo-1,5-methano-1H,3H,11H-furo[3,4-g]pyrano[3,2-b]xanthen-1-yl]-, stereoisomer;(2Z)-4-[12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0^{2,15}.0^{2,19}.0^{4,13}.0^{6,11}]docosa-4,6(11),9,12,15-pentaen-19-yl]-2-methylbut-2-enoic acid;Isomorellate;2-Butenoic acid, 2-methyl-4-[3a,4,5,7-tetrahydro-8-hydroxy-3,3,11,11-tetramethyl-13-(3-methyl-2-butenyl)-7,15-dioxo-1,5-methano-1H,3H,11H-furo[3,4-g]pyrano[3,2-b]xanthen-1-yl]-, [1.alpha.(Z),3a.alpha.,5.beta.,14aS*]-;FS-7500;(2Z)-4-(12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo(15.4.1.0^(2,15).0^(2,19).0^(4,13).0^(6,11))docosa-4,6(11),9,12,15-pentaen-19-yl)-2-methylbut-2-enoic acid;2-Butenoic acid, 2-methyl-4-(3a,4,5,7-tetrahydro-8-hydroxy-3,3,11,11-tetramethyl-13-(3-methyl-2-butenyl)-7,15-dioxo-1,5-methano-1H,3H,11H-furo(3,4-g)pyrano(3,2-b)xanthen-1-yl)-, (1alpha(Z),3aalpha,5beta,14aS*)-;

标识符

InChIKey:
COVMVPHACFXMAX-UHFFFAOYSA-N
Inchi:
1S/C33H36O8/c1-16(2)8-9-20-26-19(11-12-30(4,5)39-26)24(34)23-25(35)21-14-18-15-22-31(6,7)41-32(28(18)36,13-10-17(3)29(37)38)33(21,22)40-27(20)23/h8,10-12,14,18,22,34H,9,13,15H2,1-7H3,(H,37,38)
SMILES:
O1C(C)(C)C2CC3C=C4C(C5C(=C6C=CC(C)(C)OC6=C(C/C=C(\C)/C)C=5OC24C1(CC=C(C(=O)O)C)C3=O)O)=O

异松香酸(5262-69-1)物化性质

实验特性

  • 颜色与性状 : Powder

计算特性

  • 精确分子量 : 560.24101810g/mol
  • 氢键供体数量 : 2
  • 氢键受体数量 : 8
  • 可旋转化学键数量 : 5
  • 同位素质量 : 560.24101810g/mol
  • 重原子数量 : 41
  • 复杂度 : 1330
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 4
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 1
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 5.4
  • 拓扑分子极性表面积 : 119