2-({(2R,3R,6S,8S,9R,11R)-3,9,11-Trimethyl-8-[(2S)-1-Oxo-1-(1H-Pyrrol-2-Yl)-2-Propanyl]-1,7-Dioxaspiro[5.5]Undec-2-Yl}Methyl)-1,3-Benzoxazole-4-Carboxylic Acid

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Properties Simple | Detailed

Formula C25H14N2O6
IUPAC Name [3-[2-[7-[4-(dioxiran-3-yl)-5-methylene-oxazol-3-ium-2-yl]-1,5-dimethylene-2-oxo-hepta-3,6-diynyl]cyclopropene-1-carbonyl]-1-ethynyl-2-oxo-but-3-enyl]-methylidyne-ammonium
Molecular Mass 438.388 g·mol−1
Heat of Formation -961.8 ± 16.7 kJ·mol−1
Dipole Moment 2.85 ± 1.08 D
Volume 599.16 Å 3
Surface Area 429.91 Å 2
HOMO Energy -8.87 ± 0.55 eV
LUMO Energy -0.60 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[[(2s,3r,5r,6s,8r,9r)-2-[(1s)-2-keto-1-methyl-2-(1h-pyrrol-2-yl)ethyl]-3,5,9-trimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-1,3-benzoxazole-4-carboxylic acid
  • 2-[[(2s,3r,5r,6s,8r,9r)-3,5,9-trimethyl-2-[(1s)-1-methyl-2-oxo-2-(1h-pyrrol-2-yl)ethyl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-1,3-benzoxazole-4-carboxylic acid
  • 2-[[(2s,3r,5r,6s,8r,9r)-3,5,9-trimethyl-2-[(2s)-1-oxo-1-(1h-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-1,3-benzoxazole-4-carboxylic acid
InChIKey SFAOBXUZYBPOKX-RGOXXJNASA-N
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