N-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-propan-2-yloxyoxan-3-yl]-2,2,2-trifluoroacetamide

C11H18F3NO6 — CID 138660653

IUPACN-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-propan-2-yloxyoxan-3-yl]-2,2,2-trifluoroacetamide
SMILESCC(C)OC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(=O)C(F)(F)F
InChIInChI=1S/C11H18F3NO6/c1-4(2)20-9-6(15-10(19)11(12,13)14)8(18)7(17)5(3-16)21-9/h4-9,16-18H,3H2,1-2H3,(H,15,19)/t5-,6-,7+,8-,9?/m1/s1
InChIKeyIRSUSKPPPDVKLQ-LOFWALOHSA-N
MW317.26 g/mol
LogP-1.10
Rot. Bonds4

About N-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-propan-2-yloxyoxan-3-yl]-2,2,2-trifluoroacetamide

N-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-propan-2-yloxyoxan-3-yl]-2,2,2-trifluoroacetamide (PubChem CID 138660653) has the molecular formula C11H18F3NO6 and a molecular weight of 317.26 g/mol. Its IUPAC name is N-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-propan-2-yloxyoxan-3-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-propan-2-yloxyoxan-3-yl]-2,2,2-trifluoroacetamide
PubChem CID138660653
Molecular FormulaC11H18F3NO6
Molecular Weight317.26 g/mol
Exact Mass317.11
IUPAC NameN-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-propan-2-yloxyoxan-3-yl]-2,2,2-trifluoroacetamide
SMILESCC(C)OC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(=O)C(F)(F)F
InChIInChI=1S/C11H18F3NO6/c1-4(2)20-9-6(15-10(19)11(12,13)14)8(18)7(17)5(3-16)21-9/h4-9,16-18H,3H2,1-2H3,(H,15,19)/t5-,6-,7+,8-,9?/m1/s1
InChIKeyIRSUSKPPPDVKLQ-LOFWALOHSA-N
XLogP-1.10
TPSA108.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.26
LogP ≤ 5-1.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-propan-2-yloxyoxan-3-yl]acetamide
CID 7659071
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-propan-2-yloxyoxan-3-yl]acetamide
CID 7573802
N-[(2S,3S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-propan-2-yloxyoxan-3-yl]acetamide
CID 7659073
2,2,2-trifluoro-N-[(4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 172641852
2,2,2-trifluoro-N-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]acetamide
CID 51055827
N-[(2R,3R,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]-2,2,2-trifluoroacetamide
CID 125035200
N-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]-2,2,2-trifluoroacetamide
CID 124525772
N-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3-methyl-4-oxopentan-2-yl)oxyoxan-3-yl]acetamide
CID 59751648
N-[(3aR,5S,6R,7R,7aR)-2,2-ditert-butyl-7-hydroxy-5-propan-2-yloxy-5,6,7,7a-tetrahydro-3aH-[1,3,2]dioxasilolo[4,5-b]pyran-6-yl]-2,2,2-trifluoroacetamide
CID 177495950
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 57310038
(3S,5S,6S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 59515148
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 54363528

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-propan-2-yloxyoxan-3-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-propan-2-yloxyoxan-3-yl]-2,2,2-trifluoroacetamide (CID 138660653) is N-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-propan-2-yloxyoxan-3-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-propan-2-yloxyoxan-3-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-propan-2-yloxyoxan-3-yl]-2,2,2-trifluoroacetamide is CC(C)OC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(=O)C(F)(F)F.
What is the InChIKey of N-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-propan-2-yloxyoxan-3-yl]-2,2,2-trifluoroacetamide?
The InChIKey is IRSUSKPPPDVKLQ-LOFWALOHSA-N. The full InChI is InChI=1S/C11H18F3NO6/c1-4(2)20-9-6(15-10(19)11(12,13)14)8(18)7(17)5(3-16)21-9/h4-9,16-18H,3H2,1-2H3,(H,15,19)/t5-,6-,7+,8-,9?/m1/s1.
What are the key properties of N-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-propan-2-yloxyoxan-3-yl]-2,2,2-trifluoroacetamide?
N-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-propan-2-yloxyoxan-3-yl]-2,2,2-trifluoroacetamide has a molecular weight of 317.26 g/mol, XLogP of -1.10, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-propan-2-yloxyoxan-3-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 138660653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).