(2R,3S,4S,5S,6R)-2-[4-(3-fluorophenyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C18H19FO6 — CID 46838630

IUPAC(2R,3S,4S,5S,6R)-2-[4-(3-fluorophenyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@H](Oc2ccc(-c3cccc(F)c3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H19FO6/c19-12-3-1-2-11(8-12)10-4-6-13(7-5-10)24-18-17(23)16(22)15(21)14(9-20)25-18/h1-8,14-18,20-23H,9H2/t14-,15-,16+,17+,18+/m1/s1
InChIKeyBOMNBJCDHMOMJI-ZBRFXRBCSA-N
MW350.34 g/mol
LogP0.67
Rot. Bonds4

About (2R,3S,4S,5S,6R)-2-[4-(3-fluorophenyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3S,4S,5S,6R)-2-[4-(3-fluorophenyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 46838630) has the molecular formula C18H19FO6 and a molecular weight of 350.34 g/mol. Its IUPAC name is (2R,3S,4S,5S,6R)-2-[4-(3-fluorophenyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5S,6R)-2-[4-(3-fluorophenyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID46838630
Molecular FormulaC18H19FO6
Molecular Weight350.34 g/mol
Exact Mass350.12
IUPAC Name(2R,3S,4S,5S,6R)-2-[4-(3-fluorophenyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@H](Oc2ccc(-c3cccc(F)c3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H19FO6/c19-12-3-1-2-11(8-12)10-4-6-13(7-5-10)24-18-17(23)16(22)15(21)14(9-20)25-18/h1-8,14-18,20-23H,9H2/t14-,15-,16+,17+,18+/m1/s1
InChIKeyBOMNBJCDHMOMJI-ZBRFXRBCSA-N
XLogP0.67
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 50.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,6R)-2-[4-(3-fluorophenyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5S,6R)-2-[4-(3-fluorophenyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 46838630) is (2R,3S,4S,5S,6R)-2-[4-(3-fluorophenyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5S,6R)-2-[4-(3-fluorophenyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5S,6R)-2-[4-(3-fluorophenyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@H](Oc2ccc(-c3cccc(F)c3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5S,6R)-2-[4-(3-fluorophenyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is BOMNBJCDHMOMJI-ZBRFXRBCSA-N. The full InChI is InChI=1S/C18H19FO6/c19-12-3-1-2-11(8-12)10-4-6-13(7-5-10)24-18-17(23)16(22)15(21)14(9-20)25-18/h1-8,14-18,20-23H,9H2/t14-,15-,16+,17+,18+/m1/s1.
What are the key properties of (2R,3S,4S,5S,6R)-2-[4-(3-fluorophenyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3S,4S,5S,6R)-2-[4-(3-fluorophenyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 350.34 g/mol, XLogP of 0.67, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S,6R)-2-[4-(3-fluorophenyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 46838630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).