(1S,2S,3R)-1-(3,4-Dihydroxy-5-Methoxyphenyl)-2,3,7-Trihydroxy-3-(Hydroxymethyl)-6-Methoxy-1,2,3,4-Tetrahydro-2-Naphthalenecarboxylic Acid

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Properties Simple | Detailed

Formula C20H22O10
IUPAC Name (1s,2s,3r)-1-(3,4-dihydroxy-5-methoxy-phenyl)-2,3,7-trihydroxy-3-(hydroxymethyl)-6-methoxy-tetralin-2-carboxylic acid
Molecular Mass 422.383 g·mol−1
Heat of Formation -1637.1 ± 16.7 kJ·mol−1
Dipole Moment 4.92 ± 1.08 D
Volume 455.17 Å 3
Surface Area 375.01 Å 2
HOMO Energy -8.74 ± 0.55 eV
LUMO Energy -0.23 ± eV
Point Group Symmetry C1
Synonyms
  • (1s,2s,3r)-1-(3,4-dihydroxy-5-methoxy-phenyl)-2,3,7-trihydroxy-3-(hydroxymethyl)-6-methoxy-1,4-dihydronaphthalene-2-carboxylic acid
  • (1s,2s,3r)-1-(3,4-dihydroxy-5-methoxy-phenyl)-2,3,7-trihydroxy-3-(hydroxymethyl)-6-methoxy-tetralin-2-carboxylic acid
  • (1s,2s,3r)-1-(3,4-dihydroxy-5-methoxy-phenyl)-2,3,7-trihydroxy-6-methoxy-3-methylol-tetralin-2-carboxylic acid
  • (1s,2s,3r)-1-(3,4-dihydroxy-5-methoxyphenyl)-2,3,7-trihydroxy-3-(hydroxymethyl)-6-methoxy-1,4-dihydronaphthalene-2-carboxylic acid
  • (1s,2s,3r)-1-(3,4-dihydroxy-5-methoxyphenyl)-2,3,7-trihydroxy-3-(hydroxymethyl)-6-methoxy-2-tetralincarboxylic acid
  • (1s-(1alpha,2alpha,3beta))-1-(3,4-dihydroxy-5-methoxyphenyl)-1,2,3,4-tetrahydro-2,3,7-trihydroxy-3-(hydroxymethyl)-6-methoxy-2-naphthalene carboxylic acid
  • 1-(3,4-dihydroxy-5-methoxyphenyl)-1,2,3,4-tetrahydro-2,3,7-trihydroxy-3-(hydroxymethyl)-6-methoxy-2-naphthalenecarboxylic acid (1s-(1alpha,2alpha,3beta))-
  • 2-naphthalenecarboxylic acid, 1-(3,4-dihydroxy-5-methoxyphenyl)-1,2,3,4-tetrahydro-2,3,7-trihydroxy-3-(hydroxymethyl)-6-methoxy-, (1s,2s,3r)-
  • dust, western red cedar
  • plicatic acid
  • thuja plicata, extract
CAS Number(s)
  • 16462-65-0
InChIKey PGFBYAIGHPJFFJ-PWIZWCRZSA-N
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