.β.-Rubromycin

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Properties Simple | Detailed

Formula C27H20O12
IUPAC Name methyl (2s)-8',10-dihydroxy-5',7'-dimethoxy-4',9,9'-trioxo-spiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3h-benzo[f]benzofuran]-7-carboxylate
Molecular Mass 536.440 g·mol−1
Heat of Formation -1581.4 ± 16.7 kJ·mol−1
Dipole Moment 8.04 ± 1.08 D
Volume 554.64 Å 3
Surface Area 481.95 Å 2
HOMO Energy -8.82 ± 0.55 eV
LUMO Energy 1.24 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-8',10-dihydroxy-4',9,9'-triketo-5',7'-dimethoxy-spiro[3,4-dihydropyrano[5,6-g]isochromene-2,2'-3h-benzo[f]benzofuran]-7-carboxylic acid methyl ester
  • (2s)-8',10-dihydroxy-5',7'-dimethoxy-4',9,9'-trioxo-7-spiro[3,4-dihydropyrano[5,6-g]isochromene-2,2'-3h-benzo[f]benzofuran]carboxylic acid methyl ester
  • beta-rubromycin
  • methyl (2s)-8',10-dihydroxy-5',7'-dimethoxy-4',9,9'-trioxo-spiro[3,4-dihydropyrano[5,6-g]isochromene-2,2'-3h-benzo[f][1]benzoxole]-7-carboxylate
  • methyl (2s)-8',10-dihydroxy-5',7'-dimethoxy-4',9,9'-trioxo-spiro[3,4-dihydropyrano[5,6-g]isochromene-2,2'-3h-benzo[f]benzofuran]-7-carboxylate
  • methyl (2s)-8',10-dihydroxy-5',7'-dimethoxy-4',9,9'-trioxospiro[3,4-dihydropyrano[5,6-g]isochromene-2,2'-3h-benzo[f][1]benzoxole]-7-carboxylate
  • spiro(benzo(1,2-b:5,4-c')dipyran-2(3h),2'(3'h)-naphtho(1,2-b)furan)-7-carboxylic acid, 4,4',5',9-tetrahydro-6',10-dihydroxy-7',9'-dimethoxy-4',5',9-trioxo-, methyl ester
  • spiro[benzo[1,2-b:5,4-c']dipyran-2(3h),2'(3'h)-naphtho[2,3-b]furan]-7-carboxylic acid, 4,4',9,9'-tetrahydro-8',10-dihydroxy-5',7'-dimethoxy-4',9,9'-trioxo-, methyl ester, (2s)-
CAS Number(s)
  • 27267-70-5
InChIKey FXCBZGHGMRSWJD-MHZLTWQESA-N
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