3-(3,4-dihydroxyphenyl)-7-hydroxy-8-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

C21H20O10 — CID 125038412

IUPAC3-(3,4-dihydroxyphenyl)-7-hydroxy-8-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
SMILESO=c1c(-c2ccc(O)c(O)c2)coc2c([C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(O)ccc12
InChIInChI=1S/C21H20O10/c22-6-14-17(27)18(28)19(29)21(31-14)15-12(24)4-2-9-16(26)10(7-30-20(9)15)8-1-3-11(23)13(25)5-8/h1-5,7,14,17-19,21-25,27-29H,6H2/t14-,17+,18-,19+,21+/m1/s1
InChIKeyGARZMRVWLORUSR-WPPQQNPISA-N
MW432.38 g/mol
LogP0.09
Rot. Bonds3

About 3-(3,4-dihydroxyphenyl)-7-hydroxy-8-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

3-(3,4-dihydroxyphenyl)-7-hydroxy-8-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one (PubChem CID 125038412) has the molecular formula C21H20O10 and a molecular weight of 432.38 g/mol. Its IUPAC name is 3-(3,4-dihydroxyphenyl)-7-hydroxy-8-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one.

Molecular Properties

Compound Name3-(3,4-dihydroxyphenyl)-7-hydroxy-8-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
PubChem CID125038412
Molecular FormulaC21H20O10
Molecular Weight432.38 g/mol
Exact Mass432.11
IUPAC Name3-(3,4-dihydroxyphenyl)-7-hydroxy-8-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
SMILESO=c1c(-c2ccc(O)c(O)c2)coc2c([C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(O)ccc12
InChIInChI=1S/C21H20O10/c22-6-14-17(27)18(28)19(29)21(31-14)15-12(24)4-2-9-16(26)10(7-30-20(9)15)8-1-3-11(23)13(25)5-8/h1-5,7,14,17-19,21-25,27-29H,6H2/t14-,17+,18-,19+,21+/m1/s1
InChIKeyGARZMRVWLORUSR-WPPQQNPISA-N
XLogP0.09
TPSA181.05 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.38
LogP ≤ 50.09
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 14332014
8-[(2S,3R,4R,5S,6R)-6-[dideuterio(hydroxy)methyl]-3,4,5-trihydroxyoxan-2-yl]-7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one
CID 50992969
7-hydroxy-3-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 44603213
5,7-dihydroxy-3-(4-hydroxyphenyl)-8-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 26495997
7-ethoxy-3-(4-ethoxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 101270822
4-[3-(4-hydroxyphenyl)-4-oxo-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxy-4-oxobutanoic acid
CID 74222227
8-[6-[[(4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]-7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one
CID 138115162
8-[(3R,4R,5S,6R)-6-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]-7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one
CID 156620305
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxo-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxyoxane-2-carboxylic acid
CID 51353298
7-hydroxy-3-(4-hydroxyphenyl)-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162923949
5,7-dihydroxy-3-(4-hydroxyphenyl)-6-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 163028128
tetrasodium;[4-oxo-3-[4-(phosphonatooxymethoxy)phenyl]-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxymethyl phosphate
CID 46241726

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydroxyphenyl)-7-hydroxy-8-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one?
The IUPAC name of 3-(3,4-dihydroxyphenyl)-7-hydroxy-8-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one (CID 125038412) is 3-(3,4-dihydroxyphenyl)-7-hydroxy-8-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one.
What is the SMILES notation for 3-(3,4-dihydroxyphenyl)-7-hydroxy-8-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one?
The canonical SMILES for 3-(3,4-dihydroxyphenyl)-7-hydroxy-8-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one is O=c1c(-c2ccc(O)c(O)c2)coc2c([C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(O)ccc12.
What is the InChIKey of 3-(3,4-dihydroxyphenyl)-7-hydroxy-8-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one?
The InChIKey is GARZMRVWLORUSR-WPPQQNPISA-N. The full InChI is InChI=1S/C21H20O10/c22-6-14-17(27)18(28)19(29)21(31-14)15-12(24)4-2-9-16(26)10(7-30-20(9)15)8-1-3-11(23)13(25)5-8/h1-5,7,14,17-19,21-25,27-29H,6H2/t14-,17+,18-,19+,21+/m1/s1.
What are the key properties of 3-(3,4-dihydroxyphenyl)-7-hydroxy-8-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one?
3-(3,4-dihydroxyphenyl)-7-hydroxy-8-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one has a molecular weight of 432.38 g/mol, XLogP of 0.09, 3 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydroxyphenyl)-7-hydroxy-8-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one is sourced from PubChem (CID 125038412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).