(2R,3R)-3-(2-ethylbutoxy)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one

C21H24O8 — CID 158720209

IUPAC(2R,3R)-3-(2-ethylbutoxy)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one
SMILESCCC(CC)CO[C@H]1C(=O)c2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1
InChIInChI=1S/C21H24O8/c1-3-10(4-2)9-28-21-19(27)17-13(23)7-12(22)8-16(17)29-20(21)11-5-14(24)18(26)15(25)6-11/h5-8,10,20-26H,3-4,9H2,1-2H3/t20-,21+/m1/s1
InChIKeyYYSGISNPJIFMBX-RTWAWAEBSA-N
MW404.42 g/mol
LogP3.35
Rot. Bonds6

About (2R,3R)-3-(2-ethylbutoxy)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one

(2R,3R)-3-(2-ethylbutoxy)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one (PubChem CID 158720209) has the molecular formula C21H24O8 and a molecular weight of 404.42 g/mol. Its IUPAC name is (2R,3R)-3-(2-ethylbutoxy)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2R,3R)-3-(2-ethylbutoxy)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one
PubChem CID158720209
Molecular FormulaC21H24O8
Molecular Weight404.42 g/mol
Exact Mass404.15
IUPAC Name(2R,3R)-3-(2-ethylbutoxy)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one
SMILESCCC(CC)CO[C@H]1C(=O)c2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1
InChIInChI=1S/C21H24O8/c1-3-10(4-2)9-28-21-19(27)17-13(23)7-12(22)8-16(17)29-20(21)11-5-14(24)18(26)15(25)6-11/h5-8,10,20-26H,3-4,9H2,1-2H3/t20-,21+/m1/s1
InChIKeyYYSGISNPJIFMBX-RTWAWAEBSA-N
XLogP3.35
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 53.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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-ethoxy-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 169180209
5,7-dihydroxy-3-methoxy-2-phenyl-2,3-dihydrochromen-4-one
CID 14794877
[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-3-yl] 3,5-dihydroxy-4-methylcyclohexene-1-carboxylate
CID 89055065
(2S,3S)-2-[3-[2,3-dihydroxy-5-[(2R,3R)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenyl]-4,5-dihydroxyphenyl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one
CID 162922180
(2R,3S)-3,5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydrochromen-4-one
CID 101034223
[(2S,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl] acetate
CID 162987253
[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl] acetate
CID 14861264
5,7-dihydroxy-3-methoxy-2-(2,3,4,5,6-pentamethylphenyl)-2,3-dihydrochromen-4-one
CID 22954416
[(2R,3R)-5,7-dihydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-3-yl] hexanoate
CID 162913708
2-(3,4-dihydroxy-5-methoxyphenyl)-3,5-dihydroxy-7-methoxy-2,3-dihydrochromen-4-one
CID 166704137
(2R,3R)-3-(6-azidohexoxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 25135592
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2,3-dihydrochromen-4-one
CID 162856250

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-(2-ethylbutoxy)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one?
The IUPAC name of (2R,3R)-3-(2-ethylbutoxy)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one (CID 158720209) is (2R,3R)-3-(2-ethylbutoxy)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2R,3R)-3-(2-ethylbutoxy)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one?
The canonical SMILES for (2R,3R)-3-(2-ethylbutoxy)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one is CCC(CC)CO[C@H]1C(=O)c2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1.
What is the InChIKey of (2R,3R)-3-(2-ethylbutoxy)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one?
The InChIKey is YYSGISNPJIFMBX-RTWAWAEBSA-N. The full InChI is InChI=1S/C21H24O8/c1-3-10(4-2)9-28-21-19(27)17-13(23)7-12(22)8-16(17)29-20(21)11-5-14(24)18(26)15(25)6-11/h5-8,10,20-26H,3-4,9H2,1-2H3/t20-,21+/m1/s1.
What are the key properties of (2R,3R)-3-(2-ethylbutoxy)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one?
(2R,3R)-3-(2-ethylbutoxy)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one has a molecular weight of 404.42 g/mol, XLogP of 3.35, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-(2-ethylbutoxy)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 158720209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).