2-({(5E,7E)-8-[6-(Hydroxymethyl)-2,6-Dimethyl-3-Oxo-1-Cyclohexen-1-Yl]-2,6-Dimethyl-5,7-Octadienoyl}Amino)Ethanesulfonic Acid

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Properties Simple | Detailed

Formula C21H33NO6S
IUPAC Name 2-[[(2r,5e,7e)-8-[(6s)-6-(hydroxymethyl)-2,6-dimethyl-3-oxo-cyclohexen-1-yl]-2,6-dimethyl-octa-5,7-dienoyl]amino]ethanesulfonic acid
Molecular Mass 427.555 g·mol−1
Heat of Formation -1183.2 ± 16.7 kJ·mol−1
Dipole Moment 3.92 ± 1.08 D
Volume 527.62 Å 3
Surface Area 395.39 Å 2
HOMO Energy -9.56 ± 0.55 eV
LUMO Energy -0.24 ± eV
Point Group Symmetry C1
InChIKey BOVLETMKONPOKL-LEILJBCESA-N
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