Naviculyl Caffeate

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Properties Simple | Detailed

Formula C24H32O4
IUPAC Name [(2z)-2-[(1r,3as,4r,7as)-1,3a,4,7a-tetramethyl-1,2,3,4,6,7-hexahydroinden-5-ylidene]ethyl] (e)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Molecular Mass 384.508 g·mol−1
Heat of Formation -684.8 ± 16.7 kJ·mol−1
Dipole Moment 1.54 ± 1.08 D
Volume 489.42 Å 3
Surface Area 381.26 Å 2
HOMO Energy -8.91 ± 0.55 eV
LUMO Energy -0.73 ± eV
Point Group Symmetry C1
Synonyms
  • (e)-3-(3,4-dihydroxyphenyl)acrylic acid [(2z)-2-[(1r,3as,4r,7as)-1,3a,4,7a-tetramethyl-1,2,3,4,6,7-hexahydroinden-5-ylidene]ethyl] ester
  • (e)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid [(2z)-2-[(1r,3as,4r,7as)-1,3a,4,7a-tetramethyl-1,2,3,4,6,7-hexahydroinden-5-ylidene]ethyl] ester
  • [(2z)-2-[(1r,3as,4r,7as)-1,3a,4,7a-tetramethyl-1,2,3,4,6,7-hexahydroinden-5-ylidene]ethyl] (e)-3-(3,4-dihydroxyphenyl)prop-2-enoate
InChIKey AFTXHVWTXMMGNO-KWMWQKORSA-N
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