J6O

2-[3,4-bis(oxidanyl)phenyl]-3-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5,7-bis(oxidanyl)chromen-4-one

Created:	2021-04-16
Last modified:	2022-05-18

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1 entries where J6O is found as a standalone ligand1 entries where J6O is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	53
Chiral Atom Count	5
Bond Count	56
Aromatic Bond Count	12

2D diagram of J6O

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Chemical Component Summary
Name	2-[3,4-bis(oxidanyl)phenyl]-3-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5,7-bis(oxidanyl)chromen-4-one
Synonyms	Hyperoside
Systematic Name (OpenEye OEToolkits)	2-[3,4-bis(oxidanyl)phenyl]-3-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5,7-bis(oxidanyl)chromen-4-one
Formula	C₂₁ H₂₀ O₁₂
Molecular Weight	464.376
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	OC[CH]1O[CH](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)c(O)c4)[CH](O)[CH](O)[CH]1O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1C2=C(C(=O)c3c(cc(cc3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O
Canonical SMILES	CACTVS	3.385	OC[C@H]1O[C@@H](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)c(O)c4)[C@H](O)[C@@H](O)[C@H]1O
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1C2=C(C(=O)c3c(cc(cc3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O
InChI	InChI	1.03	InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1
InChIKey	InChI	1.03	OVSQVDMCBVZWGM-DTGCRPNFSA-N

Related Resource References

Resource Name	Reference
PubChem	5281643
ChEMBL	CHEMBL251254
ChEBI	CHEBI:67486

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