(2R,3R)-2-[1-[(2R,3R)-3,4-Dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl]-3a,8b-dihydro-3a,5,6-trihydroxy-3-oxo-3H-cyclopenta[b]benzofuran-8-yl]-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

CAS Registry Number®

116310-05-5

CAS Name

(2R,3R)-2-[1-[(2R,3R)-3,4-Dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl]-3a,8b-dihydro-3a,5,6-trihydroxy-3-oxo-3H-cyclopenta[b]benzofuran-8-yl]-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

Molecular Formula

C36H28O17

Molecular Mass

732.60

Cite this Page

(2R,3R)-2-[1-[(2R,3R)-3,4-Dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl]-3a,8b-dihydro-3a,5,6-trihydroxy-3-oxo-3H-cyclopenta[b]benzofuran-8-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=116310-05-5 (retrieved 2024-11-29) (CAS RN: 116310-05-5).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C36H28O17/c37-12-3-18(39)14-7-23(44)32(50-24(14)5-12)17-10-27(45)36(49)29(17)28-16(8-22(43)31(47)34(28)53-36)33-26(9-15-19(40)4-13(38)6-25(15)51-33)52-35(48)11-1-20(41)30(46)21(42)2-11/h1-6,8,10,23,26,29,32-33,37-44,46-47,49H,7,9H2/t23-,26-,29?,32-,33-,36?/m1/s1

InChIKey

InChIKey=BEHKEBMWHIDHDT-ZTSGSCMSSA-N

SMILES

OC12C(C3=C(C=C(O)C(O)=C3O1)[C@@H]4[C@H](OC(=O)C5=CC(O)=C(O)C(O)=C5)CC=6C(O4)=CC(O)=CC6O)(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)=CC2OC1C3=CC(O)=C(O)C=4OC5(O)C(=O)C=C(C6OC=7C=C(O)C=C(O)C7CC6O)C5C43)C8=CC(O)=C(O)C(O)=C8

Other Names for this Substance

  • Benzoic acid, 3,4,5-trihydroxy-, (2R,3R)-2-[1-[(2R,3R)-3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl]-3a,8b-dihydro-3a,5,6-trihydroxy-3-oxo-3H-cyclopenta[b]benzofuran-8-yl]-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester
  • Benzoic acid, 3,4,5-trihydroxy-, 2-[1-(3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl)-3a,8b-dihydro-3a,5,6-trihydroxy-3-oxo-3H-cyclopenta[b]benzofuran-8-yl]-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester
  • 3H-Cyclopenta[b]benzofuran, benzoic acid deriv.
  • (2R,3R)-2-[1-[(2R,3R)-3,4-Dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl]-3a,8b-dihydro-3a,5,6-trihydroxy-3-oxo-3H-cyclopenta[b]benzofuran-8-yl]-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
  • Oolongtheanin

CAS INSIGHTSTM
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