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

C22H17FO10 — CID 175537255

IUPAC3-[(2R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]-2-fluoro-4,5-dihydroxybenzoic acid
SMILESO=C(O)c1cc(O)c(O)c(C2Cc3c(O)cc(O)cc3O[C@H]2c2cc(O)c(O)c(O)c2)c1F
InChIInChI=1S/C22H17FO10/c23-18-11(22(31)32)6-15(28)20(30)17(18)10-5-9-12(25)3-8(24)4-16(9)33-21(10)7-1-13(26)19(29)14(27)2-7/h1-4,6,10,21,24-30H,5H2,(H,31,32)/t10?,21-/m0/s1
InChIKeyYPZFOYOVSLXTPC-MNKSETBFSA-N
MW460.37 g/mol
LogP2.92
Rot. Bonds3

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

3-[(2R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]-2-fluoro-4,5-dihydroxybenzoic acid (PubChem CID 175537255) has the molecular formula C22H17FO10 and a molecular weight of 460.37 g/mol. Its IUPAC name is 3-[(2R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]-2-fluoro-4,5-dihydroxybenzoic acid.

Molecular Properties

Compound Name3-[(2R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]-2-fluoro-4,5-dihydroxybenzoic acid
PubChem CID175537255
Molecular FormulaC22H17FO10
Molecular Weight460.37 g/mol
Exact Mass460.08
IUPAC Name3-[(2R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]-2-fluoro-4,5-dihydroxybenzoic acid
SMILESO=C(O)c1cc(O)c(O)c(C2Cc3c(O)cc(O)cc3O[C@H]2c2cc(O)c(O)c(O)c2)c1F
InChIInChI=1S/C22H17FO10/c23-18-11(22(31)32)6-15(28)20(30)17(18)10-5-9-12(25)3-8(24)4-16(9)33-21(10)7-1-13(26)19(29)14(27)2-7/h1-4,6,10,21,24-30H,5H2,(H,31,32)/t10?,21-/m0/s1
InChIKeyYPZFOYOVSLXTPC-MNKSETBFSA-N
XLogP2.92
TPSA188.14 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.37
LogP ≤ 52.92
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]-2-fluoro-4,5-dihydroxybenzoic acid?
The IUPAC name of 3-[(2R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]-2-fluoro-4,5-dihydroxybenzoic acid (CID 175537255) is 3-[(2R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]-2-fluoro-4,5-dihydroxybenzoic acid.
What is the SMILES notation for 3-[(2R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]-2-fluoro-4,5-dihydroxybenzoic acid?
The canonical SMILES for 3-[(2R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]-2-fluoro-4,5-dihydroxybenzoic acid is O=C(O)c1cc(O)c(O)c(C2Cc3c(O)cc(O)cc3O[C@H]2c2cc(O)c(O)c(O)c2)c1F.
What is the InChIKey of 3-[(2R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]-2-fluoro-4,5-dihydroxybenzoic acid?
The InChIKey is YPZFOYOVSLXTPC-MNKSETBFSA-N. The full InChI is InChI=1S/C22H17FO10/c23-18-11(22(31)32)6-15(28)20(30)17(18)10-5-9-12(25)3-8(24)4-16(9)33-21(10)7-1-13(26)19(29)14(27)2-7/h1-4,6,10,21,24-30H,5H2,(H,31,32)/t10?,21-/m0/s1.
What are the key properties of 3-[(2R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]-2-fluoro-4,5-dihydroxybenzoic acid?
3-[(2R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]-2-fluoro-4,5-dihydroxybenzoic acid has a molecular weight of 460.37 g/mol, XLogP of 2.92, 3 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]-2-fluoro-4,5-dihydroxybenzoic acid is sourced from PubChem (CID 175537255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).