Dimethyl (2Z)-2-[(3S,4R)-5,6,7-Trihydroxy-3-(Methoxycarbonyl)-1-Oxo-3,4-Dihydro-1H-Isochromen-4-Yl]-2-Butenedioate

Molecule SVG Image

Properties Simple | Detailed

Formula C17H16O11
IUPAC Name dimethyl (z)-2-[(3s,4r)-5,6,7-trihydroxy-3-methoxycarbonyl-1-oxo-isochroman-4-yl]but-2-enedioate
Molecular Mass 396.302 g·mol−1
Heat of Formation -1732.8 ± 16.7 kJ·mol−1
Dipole Moment 5.69 ± 1.08 D
Volume 419.09 Å 3
Surface Area 354.15 Å 2
HOMO Energy -9.54 ± 0.55 eV
LUMO Energy 1.95 ± eV
Point Group Symmetry C1
Synonyms
  • (z)-2-[(3s,4r)-3-carbomethoxy-5,6,7-trihydroxy-1-keto-isochroman-4-yl]but-2-enedioic acid dimethyl ester
  • (z)-2-[(3s,4r)-5,6,7-trihydroxy-3-methoxycarbonyl-1-oxo-4-isochromanyl]but-2-enedioic acid dimethyl ester
  • dehydrochebulic acid trimethyl ester
  • dimethyl (z)-2-[(3s,4r)-5,6,7-trihydroxy-3-methoxycarbonyl-1-oxo-isochroman-4-yl]but-2-enedioate
CAS Number(s)
  • 154702-77-9
InChIKey OEUIKZZDJWSHAW-JWMYWAIISA-N
QR Code Generate QR Code
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C O