[(2R,3S,4S,5R,6S)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-3,4-dihydroxyoxan-2-yl]methyl acetate

Base Information

• Chemical Name: [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-3,4-dihydroxyoxan-2-yl]methyl acetate
• CAS No.: 131507-98-7
• Molecular Formula: C₂₅H₂₄O₁₃
• Molecular Weight: 532.458
• DSSTox Substance ID: DTXSID301114760
• Nikkaji Number: J338.081E
• Wikidata: Q105124284

Synonyms:DTXSID301114760;131507-98-7;6-(2,6-Di-O-acetyl-beta-D-glucopyranosyl)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one

Chemical Property of [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-3,4-dihydroxyoxan-2-yl]methyl acetate

Chemical Property:

• XLogP3: 0.4
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 7
• Exact Mass: 532.12169082
• Heavy Atom Count: 38
• Complexity: 936

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Useful:

• Canonical SMILES: CC(=O)OCC1C(C(C(C(O1)C2=C(C3=C(C=C2O)OC(=CC3=O)C4=CC(=C(C=C4)O)O)O)OC(=O)C)O)O
• Isomeric SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)C2=C(C3=C(C=C2O)OC(=CC3=O)C4=CC(=C(C=C4)O)O)O)OC(=O)C)O)O

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