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

C13H16F2O6 — CID 14730356

IUPAC(2S,3R,4S,5S,6R)-2-[4-(difluoromethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](Oc2ccc(C(F)F)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H16F2O6/c14-12(15)6-1-3-7(4-2-6)20-13-11(19)10(18)9(17)8(5-16)21-13/h1-4,8-13,16-19H,5H2/t8-,9-,10+,11-,13-/m1/s1
InChIKeyCTSQJBIPBBWPLN-BZNQNGANSA-N
MW306.26 g/mol
LogP-0.20
Rot. Bonds4

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

(2S,3R,4S,5S,6R)-2-[4-(difluoromethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 14730356) has the molecular formula C13H16F2O6 and a molecular weight of 306.26 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[4-(difluoromethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[4-(difluoromethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID14730356
Molecular FormulaC13H16F2O6
Molecular Weight306.26 g/mol
Exact Mass306.09
IUPAC Name(2S,3R,4S,5S,6R)-2-[4-(difluoromethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](Oc2ccc(C(F)F)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H16F2O6/c14-12(15)6-1-3-7(4-2-6)20-13-11(19)10(18)9(17)8(5-16)21-13/h1-4,8-13,16-19H,5H2/t8-,9-,10+,11-,13-/m1/s1
InChIKeyCTSQJBIPBBWPLN-BZNQNGANSA-N
XLogP-0.20
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.26
LogP ≤ 5-0.20
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-(difluoromethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[4-(difluoromethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 14730356) is (2S,3R,4S,5S,6R)-2-[4-(difluoromethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[4-(difluoromethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[4-(difluoromethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](Oc2ccc(C(F)F)cc2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[4-(difluoromethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is CTSQJBIPBBWPLN-BZNQNGANSA-N. The full InChI is InChI=1S/C13H16F2O6/c14-12(15)6-1-3-7(4-2-6)20-13-11(19)10(18)9(17)8(5-16)21-13/h1-4,8-13,16-19H,5H2/t8-,9-,10+,11-,13-/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[4-(difluoromethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[4-(difluoromethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 306.26 g/mol, XLogP of -0.20, 4 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-(difluoromethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 14730356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).