(2R,3R)-2-(2-fluoro-4,5-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol

C15H13FO6 — CID 86271355

IUPAC(2R,3R)-2-(2-fluoro-4,5-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
SMILESOc1cc(O)c2c(c1)O[C@H](c1cc(O)c(O)cc1F)[C@H](O)C2
InChIInChI=1S/C15H13FO6/c16-9-5-12(20)11(19)3-7(9)15-13(21)4-8-10(18)1-6(17)2-14(8)22-15/h1-3,5,13,15,17-21H,4H2/t13-,15-/m1/s1
InChIKeyPTWMSYBKQILGKW-UKRRQHHQSA-N
MW308.26 g/mol
LogP1.69
Rot. Bonds1

About (2R,3R)-2-(2-fluoro-4,5-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol

(2R,3R)-2-(2-fluoro-4,5-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol (PubChem CID 86271355) has the molecular formula C15H13FO6 and a molecular weight of 308.26 g/mol. Its IUPAC name is (2R,3R)-2-(2-fluoro-4,5-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol.

Molecular Properties

Compound Name(2R,3R)-2-(2-fluoro-4,5-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
PubChem CID86271355
Molecular FormulaC15H13FO6
Molecular Weight308.26 g/mol
Exact Mass308.07
IUPAC Name(2R,3R)-2-(2-fluoro-4,5-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
SMILESOc1cc(O)c2c(c1)O[C@H](c1cc(O)c(O)cc1F)[C@H](O)C2
InChIInChI=1S/C15H13FO6/c16-9-5-12(20)11(19)3-7(9)15-13(21)4-8-10(18)1-6(17)2-14(8)22-15/h1-3,5,13,15,17-21H,4H2/t13-,15-/m1/s1
InChIKeyPTWMSYBKQILGKW-UKRRQHHQSA-N
XLogP1.69
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 51.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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 (2R,3R)-2-(2-fluoro-4,5-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol?
The IUPAC name of (2R,3R)-2-(2-fluoro-4,5-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol (CID 86271355) is (2R,3R)-2-(2-fluoro-4,5-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol.
What is the SMILES notation for (2R,3R)-2-(2-fluoro-4,5-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol?
The canonical SMILES for (2R,3R)-2-(2-fluoro-4,5-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol is Oc1cc(O)c2c(c1)O[C@H](c1cc(O)c(O)cc1F)[C@H](O)C2.
What is the InChIKey of (2R,3R)-2-(2-fluoro-4,5-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol?
The InChIKey is PTWMSYBKQILGKW-UKRRQHHQSA-N. The full InChI is InChI=1S/C15H13FO6/c16-9-5-12(20)11(19)3-7(9)15-13(21)4-8-10(18)1-6(17)2-14(8)22-15/h1-3,5,13,15,17-21H,4H2/t13-,15-/m1/s1.
What are the key properties of (2R,3R)-2-(2-fluoro-4,5-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol?
(2R,3R)-2-(2-fluoro-4,5-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol has a molecular weight of 308.26 g/mol, XLogP of 1.69, 1 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(2-fluoro-4,5-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol is sourced from PubChem (CID 86271355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).