(2R,3R,4R)-2-(hydroxymethyl)-6-(2-methylbutyl)oxane-3,4-diol;2,2,2-trifluoroacetamide

C13H24F3NO5 — CID 178016939

IUPAC(2R,3R,4R)-2-(hydroxymethyl)-6-(2-methylbutyl)oxane-3,4-diol;2,2,2-trifluoroacetamide
SMILESCCC(C)CC1C[C@@H](O)[C@@H](O)[C@@H](CO)O1.NC(=O)C(F)(F)F
InChIInChI=1S/C11H22O4.C2H2F3NO/c1-3-7(2)4-8-5-9(13)11(14)10(6-12)15-8;3-2(4,5)1(6)7/h7-14H,3-6H2,1-2H3;(H2,6,7)/t7?,8?,9-,10-,11-;/m1./s1
InChIKeyMGYNDTLGXBONFG-HUXSXPLZSA-N
MW331.33 g/mol
LogP0.33
Rot. Bonds4

About (2R,3R,4R)-2-(hydroxymethyl)-6-(2-methylbutyl)oxane-3,4-diol;2,2,2-trifluoroacetamide

(2R,3R,4R)-2-(hydroxymethyl)-6-(2-methylbutyl)oxane-3,4-diol;2,2,2-trifluoroacetamide (PubChem CID 178016939) has the molecular formula C13H24F3NO5 and a molecular weight of 331.33 g/mol. Its IUPAC name is (2R,3R,4R)-2-(hydroxymethyl)-6-(2-methylbutyl)oxane-3,4-diol;2,2,2-trifluoroacetamide.

Molecular Properties

Compound Name(2R,3R,4R)-2-(hydroxymethyl)-6-(2-methylbutyl)oxane-3,4-diol;2,2,2-trifluoroacetamide
PubChem CID178016939
Molecular FormulaC13H24F3NO5
Molecular Weight331.33 g/mol
Exact Mass331.16
IUPAC Name(2R,3R,4R)-2-(hydroxymethyl)-6-(2-methylbutyl)oxane-3,4-diol;2,2,2-trifluoroacetamide
SMILESCCC(C)CC1C[C@@H](O)[C@@H](O)[C@@H](CO)O1.NC(=O)C(F)(F)F
InChIInChI=1S/C11H22O4.C2H2F3NO/c1-3-7(2)4-8-5-9(13)11(14)10(6-12)15-8;3-2(4,5)1(6)7/h7-14H,3-6H2,1-2H3;(H2,6,7)/t7?,8?,9-,10-,11-;/m1./s1
InChIKeyMGYNDTLGXBONFG-HUXSXPLZSA-N
XLogP0.33
TPSA113.01 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 50.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2R,3R,4R)-2-(hydroxymethyl)-6-(2-methylbutyl)oxane-3,4-diol;2,2,2-trifluoroacetamide with MolForge

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Related Compounds

2-[(2S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N,N-diethylacetamide
CID 142342560
(6S)-6-[(Z)-2-amino-3-(methylamino)prop-2-enyl]-2-(hydroxymethyl)oxane-3,4-diol
CID 166480152
2-(hydroxymethyl)-6-pentyloxane-3,4-diol
CID 91192531
6-(2-hydroxyethyl)-2-(hydroxymethyl)oxane-3,4-diol
CID 123931534
(2R,3S,4R,6S)-6-butan-2-yloxy-2-(hydroxymethyl)oxane-3,4-diol
CID 102217415
[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl 2-propylpentanoate
CID 123554699
(3R,6R)-6-tert-butyl-2-(hydroxymethyl)oxane-3,4-diol
CID 58716425
4-[2-[(2R,4R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]pentanamide
CID 126510691
3-[(2R,6S)-4,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]oxybutanamide
CID 142588216
(3S,4S)-2-(hydroxymethyl)-6-methyloxane-3,4-diol
CID 89372248
(E)-4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-phenylbut-2-enoic acid
CID 53381942
[(4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate
CID 44608559

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-2-(hydroxymethyl)-6-(2-methylbutyl)oxane-3,4-diol;2,2,2-trifluoroacetamide?
The IUPAC name of (2R,3R,4R)-2-(hydroxymethyl)-6-(2-methylbutyl)oxane-3,4-diol;2,2,2-trifluoroacetamide (CID 178016939) is (2R,3R,4R)-2-(hydroxymethyl)-6-(2-methylbutyl)oxane-3,4-diol;2,2,2-trifluoroacetamide.
What is the SMILES notation for (2R,3R,4R)-2-(hydroxymethyl)-6-(2-methylbutyl)oxane-3,4-diol;2,2,2-trifluoroacetamide?
The canonical SMILES for (2R,3R,4R)-2-(hydroxymethyl)-6-(2-methylbutyl)oxane-3,4-diol;2,2,2-trifluoroacetamide is CCC(C)CC1C[C@@H](O)[C@@H](O)[C@@H](CO)O1.NC(=O)C(F)(F)F.
What is the InChIKey of (2R,3R,4R)-2-(hydroxymethyl)-6-(2-methylbutyl)oxane-3,4-diol;2,2,2-trifluoroacetamide?
The InChIKey is MGYNDTLGXBONFG-HUXSXPLZSA-N. The full InChI is InChI=1S/C11H22O4.C2H2F3NO/c1-3-7(2)4-8-5-9(13)11(14)10(6-12)15-8;3-2(4,5)1(6)7/h7-14H,3-6H2,1-2H3;(H2,6,7)/t7?,8?,9-,10-,11-;/m1./s1.
What are the key properties of (2R,3R,4R)-2-(hydroxymethyl)-6-(2-methylbutyl)oxane-3,4-diol;2,2,2-trifluoroacetamide?
(2R,3R,4R)-2-(hydroxymethyl)-6-(2-methylbutyl)oxane-3,4-diol;2,2,2-trifluoroacetamide has a molecular weight of 331.33 g/mol, XLogP of 0.33, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-2-(hydroxymethyl)-6-(2-methylbutyl)oxane-3,4-diol;2,2,2-trifluoroacetamide is sourced from PubChem (CID 178016939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).