2-Hydroxy-4-Hydroxymethylphenyl 6-O-Cinnamoyl-β-D-Allopyranoside

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Properties Simple | Detailed

Formula C22H24O9
IUPAC Name [(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-[2-hydroxy-4-(hydroxymethyl)phenoxy]tetrahydropyran-2-yl]methyl (e)-3-phenylprop-2-enoate
Molecular Mass 432.421 g·mol−1
Heat of Formation -1388.3 ± 16.7 kJ·mol−1
Dipole Moment 4.81 ± 1.08 D
Volume 493.1 Å 3
Surface Area 371.44 Å 2
HOMO Energy -8.93 ± 0.55 eV
LUMO Energy -0.75 ± eV
Point Group Symmetry C1
Synonyms
  • (e)-3-phenylacrylic acid [(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(2-hydroxy-4-methylol-phenoxy)tetrahydropyran-2-yl]methyl ester
  • (e)-3-phenylprop-2-enoic acid [(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-[2-hydroxy-4-(hydroxymethyl)phenoxy]-2-tetrahydropyranyl]methyl ester
  • [(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-[2-hydroxy-4-(hydroxymethyl)phenoxy]oxan-2-yl]methyl (e)-3-phenylprop-2-enoate
  • [(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-[2-hydroxy-4-(hydroxymethyl)phenoxy]tetrahydropyran-2-yl]methyl (e)-3-phenylprop-2-enoate
  • beta-d-allopyranoside, 2-hydroxy-4-(hydroxymethyl)phenyl, 6-(3-phenyl-2-propenoate)
  • rubropilosin
CAS Number(s)
  • 33993-67-8
InChIKey HNOZXQFKIYWTHH-HQSWATCJSA-N
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