L79

(S)-(2E)-3[4-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-2-NAPHTHALENYL)TETRAHYDRO-1-BENZOFURAN-2-YL]-2-PROPENOIC ACID

Created:2003-12-09
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count58
Chiral Atom Count3
Bond Count61
Aromatic Bond Count6
2D diagram of L79
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Chemical Component Summary

Name(S)-(2E)-3[4-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-2-NAPHTHALENYL)TETRAHYDRO-1-BENZOFURAN-2-YL]-2-PROPENOIC ACID
Systematic Name (OpenEye OEToolkits)(E)-3-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,3,3a,7a-tetrahydro-1-benzofuran-2-yl]prop-2-enoic acid
FormulaC25 H30 O3
Molecular Weight378.504
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(O)\C=C\C3OC4C=CC=C(c1ccc2c(c1)C(C)(C)CCC2(C)C)C4C3
SMILESCACTVS3.341CC1(C)CCC(C)(C)c2cc(ccc12)C3=CC=C[CH]4O[CH](C[CH]34)C=CC(O)=O
SMILESOpenEye OEToolkits1.5.0CC1(CCC(c2c1ccc(c2)C3=CC=CC4C3CC(O4)C=CC(=O)O)(C)C)C
Canonical SMILESCACTVS3.341 CC1(C)CCC(C)(C)c2cc(ccc12)C3=CC=C[C@@H]4O[C@@H](C[C@H]34)\C=C\C(O)=O
Canonical SMILESOpenEye OEToolkits1.5.0 CC1(CCC(c2c1ccc(c2)C3=CC=CC4C3CC(O4)\C=C\C(=O)O)(C)C)C
InChIInChI1.03 InChI=1S/C25H30O3/c1-24(2)12-13-25(3,4)21-14-16(8-10-20(21)24)18-6-5-7-22-19(18)15-17(28-22)9-11-23(26)27/h5-11,14,17,19,22H,12-13,15H2,1-4H3,(H,26,27)/b11-9+/t17-,19?,22?/m1/s1
InChIKeyInChI1.03 WFLQBFXZEVUXMT-UEOKTHRPSA-N