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

C13H16F3NO6 — CID 7123854

IUPAC(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[4-(trifluoromethoxy)anilino]oxane-3,4,5-triol
SMILESOC[C@@H]1O[C@@H](Nc2ccc(OC(F)(F)F)cc2)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H16F3NO6/c14-13(15,16)23-7-3-1-6(2-4-7)17-12-11(21)10(20)9(19)8(5-18)22-12/h1-4,8-12,17-21H,5H2/t8-,9+,10+,11-,12+/m0/s1
InChIKeyXIYLYQRUHQXBBZ-MTVMDMGHSA-N
MW339.27 g/mol
LogP-0.20
Rot. Bonds4

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

(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[4-(trifluoromethoxy)anilino]oxane-3,4,5-triol (PubChem CID 7123854) has the molecular formula C13H16F3NO6 and a molecular weight of 339.27 g/mol. Its IUPAC name is (2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[4-(trifluoromethoxy)anilino]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[4-(trifluoromethoxy)anilino]oxane-3,4,5-triol
PubChem CID7123854
Molecular FormulaC13H16F3NO6
Molecular Weight339.27 g/mol
Exact Mass339.09
IUPAC Name(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[4-(trifluoromethoxy)anilino]oxane-3,4,5-triol
SMILESOC[C@@H]1O[C@@H](Nc2ccc(OC(F)(F)F)cc2)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H16F3NO6/c14-13(15,16)23-7-3-1-6(2-4-7)17-12-11(21)10(20)9(19)8(5-18)22-12/h1-4,8-12,17-21H,5H2/t8-,9+,10+,11-,12+/m0/s1
InChIKeyXIYLYQRUHQXBBZ-MTVMDMGHSA-N
XLogP-0.20
TPSA111.41 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.27
LogP ≤ 5-0.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[4-(trifluoromethoxy)anilino]oxane-3,4,5-triol
CID 706168
(2S,5R)-2-[4-[[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]anilino]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11836445
(2R,3R,4S,5S,6R)-2-(hydroxymethyl)-6-[4-[4-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]anilino]oxane-3,4,5-triol
CID 124766547
(3S,4S,5S,6R)-2-(4-hydroxyanilino)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 25250791
(6R)-2-anilino-6-(hydroxymethyl)oxane-3,4,5-triol
CID 143582068
ethyl 4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzoate
CID 100913543
1-[4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]ethanone
CID 655527
4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzenesulfonamide
CID 23424116
(2S,3S,4R,5R)-2-(hydroxymethyl)-5-(4-nitroanilino)oxolane-3,4-diol
CID 7106837
(2R,3S,4S,5S)-2-(3,4-dimethylanilino)-5-(hydroxymethyl)oxolane-3,4-diol
CID 7295984
methyl 3-[4-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]benzoate
CID 67111358
2-(diethylamino)ethyl 4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzoate
CID 2728758

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[4-(trifluoromethoxy)anilino]oxane-3,4,5-triol?
The IUPAC name of (2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[4-(trifluoromethoxy)anilino]oxane-3,4,5-triol (CID 7123854) is (2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[4-(trifluoromethoxy)anilino]oxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[4-(trifluoromethoxy)anilino]oxane-3,4,5-triol?
The canonical SMILES for (2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[4-(trifluoromethoxy)anilino]oxane-3,4,5-triol is OC[C@@H]1O[C@@H](Nc2ccc(OC(F)(F)F)cc2)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[4-(trifluoromethoxy)anilino]oxane-3,4,5-triol?
The InChIKey is XIYLYQRUHQXBBZ-MTVMDMGHSA-N. The full InChI is InChI=1S/C13H16F3NO6/c14-13(15,16)23-7-3-1-6(2-4-7)17-12-11(21)10(20)9(19)8(5-18)22-12/h1-4,8-12,17-21H,5H2/t8-,9+,10+,11-,12+/m0/s1.
What are the key properties of (2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[4-(trifluoromethoxy)anilino]oxane-3,4,5-triol?
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[4-(trifluoromethoxy)anilino]oxane-3,4,5-triol has a molecular weight of 339.27 g/mol, XLogP of -0.20, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[4-(trifluoromethoxy)anilino]oxane-3,4,5-triol is sourced from PubChem (CID 7123854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).