(2E)-2-(Hydroxymethyl)-3-[(1S,6S)-3-(Hydroxymethyl)-6-Isopropyl-2-Cyclohexen-1-Yl]Acrylic Acid

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Formula C14H22O4
IUPAC Name (e)-2-(hydroxymethyl)-3-[(1s,6s)-3-(hydroxymethyl)-6-isopropyl-cyclohex-2-en-1-yl]prop-2-enoic acid
Molecular Mass 254.322 g·mol−1
Heat of Formation -791.2 ± 16.7 kJ·mol−1
Dipole Moment 0.54 ± 1.08 D
Volume 325.35 Å 3
Surface Area 284.12 Å 2
HOMO Energy -9.90 ± 0.55 eV
LUMO Energy -0.48 ± eV
Point Group Symmetry C1
Synonyms
  • (e)-2-(hydroxymethyl)-3-[(1s,6s)-3-(hydroxymethyl)-6-isopropyl-1-cyclohex-2-enyl]prop-2-enoic acid
  • (e)-2-(hydroxymethyl)-3-[(1s,6s)-3-(hydroxymethyl)-6-propan-2-yl-1-cyclohex-2-enyl]prop-2-enoic acid
  • (e)-3-[(1s,6s)-6-isopropyl-3-methylol-1-cyclohex-2-enyl]-2-methylol-acrylic acid
  • 2-propenoic acid, 2-(hydroxymethyl)-3-(3-(hydroxymethyl)-6-(1-methylethyl)-2-cyclohexen-1-yl)-, (1alpha(e),6beta)-
  • gliocladic acid
CAS Number(s)
  • 82425-48-7
InChIKey SLVSUVFUFJKMCV-MZGZCWAVSA-N
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