(1S,7R,8aS)-6,7,8,8a-Tetrahydro-1,8a-dihydroxy-7-methyl-6,8-dioxo-3-(1E)-1-propen-1-yl-1H-2-benzopyran-7-yl 3,4,6-trihydroxy-2-methylbenzoate

CAS Registry Number®

1333907-60-0
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CAS Name

(1S,7R,8aS)-6,7,8,8a-Tetrahydro-1,8a-dihydroxy-7-methyl-6,8-dioxo-3-(1E)-1-propen-1-yl-1H-2-benzopyran-7-yl 3,4,6-trihydroxy-2-methylbenzoate

Molecular Formula

C21H20O10

Molecular Mass

432.38

Cite this Page

(1S,7R,8aS)-6,7,8,8a-Tetrahydro-1,8a-dihydroxy-7-methyl-6,8-dioxo-3-(1E)-1-propen-1-yl-1H-2-benzopyran-7-yl 3,4,6-trihydroxy-2-methylbenzoate.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=1333907-60-0 (retrieved 2024-09-19) (CAS RN: 1333907-60-0).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C21H20O10/c1-4-5-11-6-10-7-14(24)20(3,18(27)21(10,29)19(28)30-11)31-17(26)15-9(2)16(25)13(23)8-12(15)22/h4-8,19,22-23,25,28-29H,1-3H3/b5-4+/t19-,20+,21+/m0/s1

InChIKey

InChIKey=PLTDHXZQZPWZBC-QWOQCBQGSA-N

SMILES

O[C@]12C(=CC(=O)[C@](OC(=O)C3=C(C)C(O)=C(O)C=C3O)(C)C1=O)C=C(/C=C/C)O[C@@H]2O

Canonical SMILES

O=C(OC1(C(=O)C=C2C=C(OC(O)C2(O)C1=O)C=CC)C)C=3C(O)=CC(O)=C(O)C3C

Other Names for this Substance

  • Benzoic acid, 3,4,6-trihydroxy-2-methyl-, (1S,7R,8aS)-6,7,8,8a-tetrahydro-1,8a-dihydroxy-7-methyl-6,8-dioxo-3-(1E)-1-propen-1-yl-1H-2-benzopyran-7-yl ester
  • (1S,7R,8aS)-6,7,8,8a-Tetrahydro-1,8a-dihydroxy-7-methyl-6,8-dioxo-3-(1E)-1-propen-1-yl-1H-2-benzopyran-7-yl 3,4,6-trihydroxy-2-methylbenzoate
  • Purpurquinone B
  • (1S,7R,8aS)-1,8a-Dihydroxy-7-methyl-6,8-dioxo-3-(E-prop-1-enyl)-6,7,8,8a-tetrahydro-1H-isochromen-7-yl 2,4,5-trihydroxy-6-methylbenzoate
  • 6′′-Hydroxypurpurquinone A