4,8-Anhydro-2,6,9-Trideoxy-7-O-[(2E,4S)-4-Hydroxyoct-2-Enoyl]-2,4,6-Trimethyl-L-Arabino-L-Manno-Nononic Acid

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Properties Simple | Detailed

Formula C20H34O8
IUPAC Name (2r,3s)-3-hydroxy-3-[(2s,3s,4s,5r,6s)-3-hydroxy-5-[(e,4s)-4-hydroxyoct-2-enoyl]oxy-2,4,6-trimethyl-tetrahydropyran-2-yl]-2-methyl-propanoic acid
Molecular Mass 402.479 g·mol−1
Heat of Formation -1685.3 ± 16.7 kJ·mol−1
Dipole Moment 4.02 ± 1.08 D
Volume 501.08 Å 3
Surface Area 422.97 Å 2
HOMO Energy -10.02 ± 0.55 eV
LUMO Energy -0.43 ± eV
Point Group Symmetry C1
Synonyms
  • (2r,3s)-3-hydroxy-3-[(2s,3s,4s,5r,6s)-3-hydroxy-5-[(e,4s)-4-hydroxy-1-oxooct-2-enoxy]-2,4,6-trimethyl-2-tetrahydropyranyl]-2-methylpropanoic acid
  • (2r,3s)-3-hydroxy-3-[(2s,3s,4s,5r,6s)-3-hydroxy-5-[(e,4s)-4-hydroxyoct-2-enoyl]oxy-2,4,6-trimethyl-oxan-2-yl]-2-methyl-propanoic acid
  • (2r,3s)-3-hydroxy-3-[(2s,3s,4s,5r,6s)-3-hydroxy-5-[(e,4s)-4-hydroxyoct-2-enoyl]oxy-2,4,6-trimethyl-tetrahydropyran-2-yl]-2-methyl-propanoic acid
  • (2r,3s)-3-hydroxy-3-[(2s,3s,4s,5r,6s)-3-hydroxy-5-[(e,4s)-4-hydroxyoct-2-enoyl]oxy-2,4,6-trimethyl-tetrahydropyran-2-yl]-2-methyl-propionic acid
  • (2r,3s)-3-hydroxy-3-[(2s,3s,4s,5r,6s)-3-hydroxy-5-[(e,4s)-4-hydroxyoct-2-enoyl]oxy-2,4,6-trimethyloxan-2-yl]-2-methylpropanoic acid
  • botcinic acid
InChIKey XGNHXARWXKZZNY-HZVPPPABSA-N
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