5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one

C21H20O9 — CID 163027887

IUPAC5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one
SMILESC[C@@H]1O[C@H](c2c(O)cc3oc(-c4ccc(O)cc4)cc(=O)c3c2O)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C21H20O9/c1-8-17(25)19(27)20(28)21(29-8)16-12(24)7-14-15(18(16)26)11(23)6-13(30-14)9-2-4-10(22)5-3-9/h2-8,17,19-22,24-28H,1H3/t8-,17+,19+,20-,21+/m0/s1
InChIKeyXKRPUONZPKPBNX-JAXFFLMUSA-N
MW416.38 g/mol
LogP1.12
Rot. Bonds2

About 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one

5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one (PubChem CID 163027887) has the molecular formula C21H20O9 and a molecular weight of 416.38 g/mol. Its IUPAC name is 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one.

Molecular Properties

Compound Name5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one
PubChem CID163027887
Molecular FormulaC21H20O9
Molecular Weight416.38 g/mol
Exact Mass416.11
IUPAC Name5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one
SMILESC[C@@H]1O[C@H](c2c(O)cc3oc(-c4ccc(O)cc4)cc(=O)c3c2O)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C21H20O9/c1-8-17(25)19(27)20(28)21(29-8)16-12(24)7-14-15(18(16)26)11(23)6-13(30-14)9-2-4-10(22)5-3-9/h2-8,17,19-22,24-28H,1H3/t8-,17+,19+,20-,21+/m0/s1
InChIKeyXKRPUONZPKPBNX-JAXFFLMUSA-N
XLogP1.12
TPSA160.82 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.38
LogP ≤ 51.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Related Compounds

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one
CID 162911312
6-[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 95224407
6-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 95224408
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one
CID 10366269
6-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 162912022
6-[(2R,4S,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 171351945
5,7-dihydroxy-6-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[4-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]chromen-4-one
CID 163003711
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one
CID 162907039
5-hydroxy-2-(4-hydroxyphenyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 162911673
5,6-dihydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 11968946
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]chromen-4-one
CID 10603568
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]chromen-4-one
CID 162873362

Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one?
The IUPAC name of 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one (CID 163027887) is 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one.
What is the SMILES notation for 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one?
The canonical SMILES for 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one is C[C@@H]1O[C@H](c2c(O)cc3oc(-c4ccc(O)cc4)cc(=O)c3c2O)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one?
The InChIKey is XKRPUONZPKPBNX-JAXFFLMUSA-N. The full InChI is InChI=1S/C21H20O9/c1-8-17(25)19(27)20(28)21(29-8)16-12(24)7-14-15(18(16)26)11(23)6-13(30-14)9-2-4-10(22)5-3-9/h2-8,17,19-22,24-28H,1H3/t8-,17+,19+,20-,21+/m0/s1.
What are the key properties of 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one?
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one has a molecular weight of 416.38 g/mol, XLogP of 1.12, 2 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one is sourced from PubChem (CID 163027887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).