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

C13H15F3O6 — CID 118603267

IUPAC(3S,5S,6S)-2-(hydroxymethyl)-6-[4-(trifluoromethyl)phenoxy]oxane-3,4,5-triol
SMILESOCC1O[C@@H](Oc2ccc(C(F)(F)F)cc2)[C@@H](O)C(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-MNRJGNLVSA-N
MW324.25 g/mol
LogP-0.12
Rot. Bonds3

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

(3S,5S,6S)-2-(hydroxymethyl)-6-[4-(trifluoromethyl)phenoxy]oxane-3,4,5-triol (PubChem CID 118603267) has the molecular formula C13H15F3O6 and a molecular weight of 324.25 g/mol. Its IUPAC name is (3S,5S,6S)-2-(hydroxymethyl)-6-[4-(trifluoromethyl)phenoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(3S,5S,6S)-2-(hydroxymethyl)-6-[4-(trifluoromethyl)phenoxy]oxane-3,4,5-triol
PubChem CID118603267
Molecular FormulaC13H15F3O6
Molecular Weight324.25 g/mol
Exact Mass324.08
IUPAC Name(3S,5S,6S)-2-(hydroxymethyl)-6-[4-(trifluoromethyl)phenoxy]oxane-3,4,5-triol
SMILESOCC1O[C@@H](Oc2ccc(C(F)(F)F)cc2)[C@@H](O)C(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-MNRJGNLVSA-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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Related Compounds

2-(hydroxymethyl)-6-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;methane
CID 159395031
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-[3-(trifluoromethyl)phenyl]phenoxy]oxane-3,4,5-triol
CID 46838629
2-(hydroxymethyl)-6-[4-[3-(trifluoromethyl)phenyl]phenoxy]oxane-3,4,5-triol
CID 56681453
(3R,4S,5S,6R)-2-(4-fluorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90014619
(3S,6R)-2-(hydroxymethyl)-6-[4-[4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenoxy]oxane-3,4,5-triol
CID 134423364
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(4-methylphenoxy)oxane-3,4,5-triol
CID 26917484
(3S,5S,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 90056515
(3S,4R,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 146852325
(2S,3R,4R,5S,6R)-2-(4-chlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7078194
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-(4-iodophenoxy)oxane-3,4,5-triol
CID 54360485
(2S,3R,4R,5R)-2-(hydroxymethyl)-5-(4-hydroxyphenoxy)oxolane-3,4-diol
CID 54430133
4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 51694320

Frequently Asked Questions

What is the IUPAC name of (3S,5S,6S)-2-(hydroxymethyl)-6-[4-(trifluoromethyl)phenoxy]oxane-3,4,5-triol?
The IUPAC name of (3S,5S,6S)-2-(hydroxymethyl)-6-[4-(trifluoromethyl)phenoxy]oxane-3,4,5-triol (CID 118603267) is (3S,5S,6S)-2-(hydroxymethyl)-6-[4-(trifluoromethyl)phenoxy]oxane-3,4,5-triol.
What is the SMILES notation for (3S,5S,6S)-2-(hydroxymethyl)-6-[4-(trifluoromethyl)phenoxy]oxane-3,4,5-triol?
The canonical SMILES for (3S,5S,6S)-2-(hydroxymethyl)-6-[4-(trifluoromethyl)phenoxy]oxane-3,4,5-triol is OCC1O[C@@H](Oc2ccc(C(F)(F)F)cc2)[C@@H](O)C(O)[C@@H]1O.
What is the InChIKey of (3S,5S,6S)-2-(hydroxymethyl)-6-[4-(trifluoromethyl)phenoxy]oxane-3,4,5-triol?
The InChIKey is WIVMGDOPIIGCLL-MNRJGNLVSA-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 (3S,5S,6S)-2-(hydroxymethyl)-6-[4-(trifluoromethyl)phenoxy]oxane-3,4,5-triol?
(3S,5S,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 (3S,5S,6S)-2-(hydroxymethyl)-6-[4-(trifluoromethyl)phenoxy]oxane-3,4,5-triol is sourced from PubChem (CID 118603267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).