(2R,3R)-2-[(3aS,3bS,8aS)-3-[(2R,3R)-3,4-Dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl]-3a,6,8,8a-tetrahydro-5,7,8a-trihydroxy-1,6,8-trioxocyclopent[a]inden-3b(1H)-yl]-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

CAS Registry Number®

201998-49-4

CAS Name

(2R,3R)-2-[(3aS,3bS,8aS)-3-[(2R,3R)-3,4-Dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl]-3a,6,8,8a-tetrahydro-5,7,8a-trihydroxy-1,6,8-trioxocyclopent[a]inden-3b(1H)-yl]-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

Molecular Formula

C37H28O18

Molecular Mass

760.61

Cite this Page

(2R,3R)-2-[(3aS,3bS,8aS)-3-[(2R,3R)-3,4-Dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl]-3a,6,8,8a-tetrahydro-5,7,8a-trihydroxy-1,6,8-trioxocyclopent[a]inden-3b(1H)-yl]-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=201998-49-4 (retrieved 2024-11-25) (CAS RN: 201998-49-4).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C37H28O18/c38-12-3-17(40)14-7-21(44)31(53-23(14)5-12)16-9-26(46)37(52)32(16)36(10-22(45)29(48)30(49)27(36)33(37)50)34-25(8-15-18(41)4-13(39)6-24(15)54-34)55-35(51)11-1-19(42)28(47)20(43)2-11/h1-6,9-10,21,25,31-32,34,38-45,47,49,52H,7-8H2/t21-,25-,31-,32+,34+,36-,37-/m1/s1

InChIKey

InChIKey=WCQMIZTZMRUYPY-ZDJLAWDKSA-N

SMILES

O[C@]12[C@]([C@@]3(C(C1=O)=C(O)C(=O)C(O)=C3)[C@@]4([C@H](OC(=O)C5=CC(O)=C(O)C(O)=C5)CC=6C(O4)=CC(O)=CC6O)[H])(C(=CC2=O)[C@H]7OC=8C(C[C@H]7O)=C(O)C=C(O)C8)[H]

Canonical SMILES

O=C(OC1CC=2C(O)=CC(O)=CC2OC1C34C=C(O)C(=O)C(O)=C4C(=O)C5(O)C(=O)C=C(C6OC=7C=C(O)C=C(O)C7CC6O)C53)C8=CC(O)=C(O)C(O)=C8

Other Names for this Substance

  • Benzoic acid, 3,4,5-trihydroxy-, (2R,3R)-2-[(3aS,3bS,8aS)-3-[(2R,3R)-3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl]-3a,6,8,8a-tetrahydro-5,7,8a-trihydroxy-1,6,8-trioxocyclopent[a]inden-3b(1H)-yl]-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester
  • Benzoic acid, 3,4,5-trihydroxy-, 2-[3-(3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl)-3a,6,8,8a-tetrahydro-5,7,8a-trihydroxy-1,6,8-trioxocyclopent[a]inden-3b(1H)-yl]-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester, [3(2R,3R),3b(2R,3R)]-[partial]-
  • (2R,3R)-2-[(3aS,3bS,8aS)-3-[(2R,3R)-3,4-Dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl]-3a,6,8,8a-tetrahydro-5,7,8a-trihydroxy-1,6,8-trioxocyclopent[a]inden-3b(1H)-yl]-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
  • Theacitrin A
  • Theacitrin 3-gallate

CAS INSIGHTSTM
Hourglass and a clock