(2S,3R,4S,5S,6R)-2-(4-bromo-3-fluorophenyl)-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol

C13H16BrFO6 — CID 59346343

IUPAC(2S,3R,4S,5S,6R)-2-(4-bromo-3-fluorophenyl)-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
SMILESCO[C@@]1(c2ccc(Br)c(F)c2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C13H16BrFO6/c1-20-13(6-2-3-7(14)8(15)4-6)12(19)11(18)10(17)9(5-16)21-13/h2-4,9-12,16-19H,5H2,1H3/t9-,10-,11+,12-,13+/m1/s1
InChIKeyGVDURBQISYMDNO-LBELIVKGSA-N
MW367.17 g/mol
LogP-0.14
Rot. Bonds3

About (2S,3R,4S,5S,6R)-2-(4-bromo-3-fluorophenyl)-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-(4-bromo-3-fluorophenyl)-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol (PubChem CID 59346343) has the molecular formula C13H16BrFO6 and a molecular weight of 367.17 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-(4-bromo-3-fluorophenyl)-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-(4-bromo-3-fluorophenyl)-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
PubChem CID59346343
Molecular FormulaC13H16BrFO6
Molecular Weight367.17 g/mol
Exact Mass366.01
IUPAC Name(2S,3R,4S,5S,6R)-2-(4-bromo-3-fluorophenyl)-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
SMILESCO[C@@]1(c2ccc(Br)c(F)c2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C13H16BrFO6/c1-20-13(6-2-3-7(14)8(15)4-6)12(19)11(18)10(17)9(5-16)21-13/h2-4,9-12,16-19H,5H2,1H3/t9-,10-,11+,12-,13+/m1/s1
InChIKeyGVDURBQISYMDNO-LBELIVKGSA-N
XLogP-0.14
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.17
LogP ≤ 5-0.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-(4-bromo-3-fluorophenyl)-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-(4-bromo-3-fluorophenyl)-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol (CID 59346343) is (2S,3R,4S,5S,6R)-2-(4-bromo-3-fluorophenyl)-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-(4-bromo-3-fluorophenyl)-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-(4-bromo-3-fluorophenyl)-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol is CO[C@@]1(c2ccc(Br)c(F)c2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-(4-bromo-3-fluorophenyl)-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol?
The InChIKey is GVDURBQISYMDNO-LBELIVKGSA-N. The full InChI is InChI=1S/C13H16BrFO6/c1-20-13(6-2-3-7(14)8(15)4-6)12(19)11(18)10(17)9(5-16)21-13/h2-4,9-12,16-19H,5H2,1H3/t9-,10-,11+,12-,13+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-(4-bromo-3-fluorophenyl)-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-(4-bromo-3-fluorophenyl)-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol has a molecular weight of 367.17 g/mol, XLogP of -0.14, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-(4-bromo-3-fluorophenyl)-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol is sourced from PubChem (CID 59346343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).