(1S,3R,4R,5S)-1,3,4-Trihydroxy-5-(3-Phenoxypropyl)Cyclohexanecarboxylic Acid

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Properties Simple | Detailed

Formula C16H22O6
IUPAC Name (1s,3r,4r,5s)-1,3,4-trihydroxy-5-(3-phenoxypropyl)cyclohexanecarboxylic acid
Molecular Mass 310.342 g·mol−1
Heat of Formation -1108.0 ± 16.7 kJ·mol−1
Dipole Moment 4.27 ± 1.08 D
Volume 370.2 Å 3
Surface Area 334.27 Å 2
HOMO Energy -8.90 ± 0.55 eV
LUMO Energy 3.25 ± eV
Point Group Symmetry C1
Synonyms
  • (1s,3r,4r,5s)-1,3,4-trihydroxy-5-[3-(phenoxy)propyl]-1-cyclohexanecarboxylic acid
  • (1s,3r,4r,5s)-1,3,4-trihydroxy-5-[3-(phenoxy)propyl]cyclohexane-1-carboxylic acid
  • 1,3,4-trihydroxy-5-(3-phenoxypropyl)-cyclohexane-1-carboxylic a cid
  • ca2
InChIKey SCUFESRLGCQXRX-DCDXPUDHSA-N
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