[(2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 2-fluoro-3,4,5-trihydroxybenzoate

C22H17FO11 — CID 166479783

IUPAC[(2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 2-fluoro-3,4,5-trihydroxybenzoate
SMILESO=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1F
InChIInChI=1S/C22H17FO11/c23-17-10(5-14(28)19(30)20(17)31)22(32)34-16-6-9-11(25)3-8(24)4-15(9)33-21(16)7-1-12(26)18(29)13(27)2-7/h1-5,16,21,24-31H,6H2/t16-,21+/m1/s1
InChIKeyRQTQZIQILCLLDB-IERDGZPVSA-N
MW476.37 g/mol
LogP2.37
Rot. Bonds3

About [(2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 2-fluoro-3,4,5-trihydroxybenzoate

[(2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 2-fluoro-3,4,5-trihydroxybenzoate (PubChem CID 166479783) has the molecular formula C22H17FO11 and a molecular weight of 476.37 g/mol. Its IUPAC name is [(2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 2-fluoro-3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name[(2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 2-fluoro-3,4,5-trihydroxybenzoate
PubChem CID166479783
Molecular FormulaC22H17FO11
Molecular Weight476.37 g/mol
Exact Mass476.08
IUPAC Name[(2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 2-fluoro-3,4,5-trihydroxybenzoate
SMILESO=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1F
InChIInChI=1S/C22H17FO11/c23-17-10(5-14(28)19(30)20(17)31)22(32)34-16-6-9-11(25)3-8(24)4-15(9)33-21(16)7-1-12(26)18(29)13(27)2-7/h1-5,16,21,24-31H,6H2/t16-,21+/m1/s1
InChIKeyRQTQZIQILCLLDB-IERDGZPVSA-N
XLogP2.37
TPSA197.37 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500476.37
LogP ≤ 52.37
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

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

[(2R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-fluoro-4,5-dihydroxybenzoate
CID 175537309
[(2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate
CID 59086273
[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 2-methylpropanoate
CID 58982664
[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate;[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
CID 143433236
[(2R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4-dihydroxy-5-methylbenzoate
CID 160928712
[(3R)-5-hydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 2-fluoro-3,4-dihydroxy-5-methoxybenzoate
CID 178057088
[(2R,3S)-2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
CID 118218670
[(2R)-2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
CID 175537214
[(2S,3S)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4-dihydroxy-5-methoxybenzoate
CID 25060974
[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
CID 5276454
5-[1-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]ethenyl]benzene-1,2,3-triol;[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
CID 159345652
[(2S,3R)-7-hydroxy-5-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
CID 102224147

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 2-fluoro-3,4,5-trihydroxybenzoate?
The IUPAC name of [(2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 2-fluoro-3,4,5-trihydroxybenzoate (CID 166479783) is [(2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 2-fluoro-3,4,5-trihydroxybenzoate.
What is the SMILES notation for [(2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 2-fluoro-3,4,5-trihydroxybenzoate?
The canonical SMILES for [(2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 2-fluoro-3,4,5-trihydroxybenzoate is O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1F.
What is the InChIKey of [(2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 2-fluoro-3,4,5-trihydroxybenzoate?
The InChIKey is RQTQZIQILCLLDB-IERDGZPVSA-N. The full InChI is InChI=1S/C22H17FO11/c23-17-10(5-14(28)19(30)20(17)31)22(32)34-16-6-9-11(25)3-8(24)4-15(9)33-21(16)7-1-12(26)18(29)13(27)2-7/h1-5,16,21,24-31H,6H2/t16-,21+/m1/s1.
What are the key properties of [(2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 2-fluoro-3,4,5-trihydroxybenzoate?
[(2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 2-fluoro-3,4,5-trihydroxybenzoate has a molecular weight of 476.37 g/mol, XLogP of 2.37, 3 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 2-fluoro-3,4,5-trihydroxybenzoate is sourced from PubChem (CID 166479783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).