(3S,4R)-4-(1,3-Benzodioxol-5-Ylmethyl)-3-[(R)-Hydroxy(3,4,5-Trimethoxyphenyl)Methyl]Dihydro-2(3H)-Furanone

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Properties Simple | Detailed

Formula C22H24O8
IUPAC Name (3s,4r)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(r)-hydroxy-(3,4,5-trimethoxyphenyl)methyl]tetrahydrofuran-2-one
Molecular Mass 416.421 g·mol−1
Heat of Formation -1123.6 ± 16.7 kJ·mol−1
Dipole Moment 7.06 ± 1.08 D
Volume 477.71 Å 3
Surface Area 354.07 Å 2
HOMO Energy -8.88 ± 0.55 eV
LUMO Energy -0.19 ± eV
Point Group Symmetry C1
Synonyms
  • (3alpha(r*),4beta)-(+-)-4-(1,3-benzodioxol-5-ylmethyl)-dihydro-3-(hydroxy(3,4,5-trimethoxyphenyl)methyl)-2(3h)-furanone
  • (3s,4r)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(r)-hydroxy-(3,4,5-trimethoxyphenyl)methyl]-2-tetrahydrofuranone
  • (3s,4r)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(r)-hydroxy-(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
  • (3s,4r)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(r)-hydroxy-(3,4,5-trimethoxyphenyl)methyl]tetrahydrofuran-2-one
  • podorhizol
CAS Number(s)
  • 59366-91-5
InChIKey UNWCWBJEKCTIML-GKCIPKSASA-N
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