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

C13H15F3O6 — CID 102400323

IUPAC(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(trifluoromethyl)phenoxy]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](Oc2ccc(C(F)(F)F)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H15F3O6/c14-13(15,16)6-1-3-7(4-2-6)21-12-11(20)10(19)9(18)8(5-17)22-12/h1-4,8-12,17-20H,5H2/t8-,9-,10+,11-,12-/m1/s1
InChIKeyWIVMGDOPIIGCLL-RMPHRYRLSA-N
MW324.25 g/mol
LogP-0.12
Rot. Bonds3

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

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(trifluoromethyl)phenoxy]oxane-3,4,5-triol (PubChem CID 102400323) has the molecular formula C13H15F3O6 and a molecular weight of 324.25 g/mol. Its IUPAC name is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(trifluoromethyl)phenoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(trifluoromethyl)phenoxy]oxane-3,4,5-triol
PubChem CID102400323
Molecular FormulaC13H15F3O6
Molecular Weight324.25 g/mol
Exact Mass324.08
IUPAC Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(trifluoromethyl)phenoxy]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](Oc2ccc(C(F)(F)F)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H15F3O6/c14-13(15,16)6-1-3-7(4-2-6)21-12-11(20)10(19)9(18)8(5-17)22-12/h1-4,8-12,17-20H,5H2/t8-,9-,10+,11-,12-/m1/s1
InChIKeyWIVMGDOPIIGCLL-RMPHRYRLSA-N
XLogP-0.12
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.25
LogP ≤ 5-0.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(trifluoromethyl)phenoxy]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(trifluoromethyl)phenoxy]oxane-3,4,5-triol (CID 102400323) is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(trifluoromethyl)phenoxy]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(trifluoromethyl)phenoxy]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(trifluoromethyl)phenoxy]oxane-3,4,5-triol is OC[C@H]1O[C@@H](Oc2ccc(C(F)(F)F)cc2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(trifluoromethyl)phenoxy]oxane-3,4,5-triol?
The InChIKey is WIVMGDOPIIGCLL-RMPHRYRLSA-N. The full InChI is InChI=1S/C13H15F3O6/c14-13(15,16)6-1-3-7(4-2-6)21-12-11(20)10(19)9(18)8(5-17)22-12/h1-4,8-12,17-20H,5H2/t8-,9-,10+,11-,12-/m1/s1.
What are the key properties of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(trifluoromethyl)phenoxy]oxane-3,4,5-triol?
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(trifluoromethyl)phenoxy]oxane-3,4,5-triol has a molecular weight of 324.25 g/mol, XLogP of -0.12, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(trifluoromethyl)phenoxy]oxane-3,4,5-triol is sourced from PubChem (CID 102400323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).