[(2R,3S,4S,6S)-6-methoxy-2,4-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate

C17H20F3NO5 — CID 71652603

IUPAC[(2R,3S,4S,6S)-6-methoxy-2,4-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate
SMILESCO[C@@H]1C[C@](C)(NC(=O)C(F)(F)F)[C@H](OC(=O)c2ccccc2)[C@@H](C)O1
InChIInChI=1S/C17H20F3NO5/c1-10-13(26-14(22)11-7-5-4-6-8-11)16(2,9-12(24-3)25-10)21-15(23)17(18,19)20/h4-8,10,12-13H,9H2,1-3H3,(H,21,23)/t10-,12+,13-,16+/m1/s1
InChIKeyGUCIVYCHIVJNAB-HBCZOZSTSA-N
MW375.34 g/mol
LogP2.43
Rot. Bonds4

About [(2R,3S,4S,6S)-6-methoxy-2,4-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate

[(2R,3S,4S,6S)-6-methoxy-2,4-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate (PubChem CID 71652603) has the molecular formula C17H20F3NO5 and a molecular weight of 375.34 g/mol. Its IUPAC name is [(2R,3S,4S,6S)-6-methoxy-2,4-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3S,4S,6S)-6-methoxy-2,4-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate
PubChem CID71652603
Molecular FormulaC17H20F3NO5
Molecular Weight375.34 g/mol
Exact Mass375.13
IUPAC Name[(2R,3S,4S,6S)-6-methoxy-2,4-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate
SMILESCO[C@@H]1C[C@](C)(NC(=O)C(F)(F)F)[C@H](OC(=O)c2ccccc2)[C@@H](C)O1
InChIInChI=1S/C17H20F3NO5/c1-10-13(26-14(22)11-7-5-4-6-8-11)16(2,9-12(24-3)25-10)21-15(23)17(18,19)20/h4-8,10,12-13H,9H2,1-3H3,(H,21,23)/t10-,12+,13-,16+/m1/s1
InChIKeyGUCIVYCHIVJNAB-HBCZOZSTSA-N
XLogP2.43
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.34
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R,3S,4S,6S)-6-methoxy-2,4-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate with MolForge

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Launch Full Analysis

Related Compounds

[(2S,3S,4S,6S)-6-methoxy-2,4-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate
CID 11653681
methyl 3-[(2R,4S,5S,6R)-4-azido-5-hydroxy-6-methyloxan-2-yl]-5-[(2S,4S,5S,6S)-5-benzoyloxy-4,6-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]-2,6-dihydroxybenzoate
CID 101404997
[(2R,3R,6S)-3-benzoyloxy-4,4-difluoro-6-methoxyoxan-2-yl]methyl benzoate
CID 11729190
(2S,3S,4S,6S)-3-benzoyloxy-6-methoxy-4-[(2,2,2-trifluoroacetyl)amino]oxane-2-carboxylic acid
CID 11618063
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-methoxy-2-methyloxan-3-yl] benzoate
CID 14094516
[(2S,3R,4R,5S,6R)-4,5-dibenzoyloxy-6-methoxy-2-methyloxan-3-yl] benzoate
CID 14094517
N-[(2S,3S,4S,6R)-3-benzoyl-3-hydroxy-6-methoxy-2,4-dimethyloxan-4-yl]benzamide
CID 163053730
(4,5,6-tribenzoyloxy-2-methyloxan-3-yl) benzoate
CID 4091950
(5-hydroxy-4-methoxy-2,6-dimethyloxan-3-yl) benzoate
CID 59065466
[(2S,4S)-7-benzoyloxy-2-ethyl-1,4-dimethyl-3-oxabicyclo[4.1.0]heptan-5-yl] benzoate
CID 163635230
[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] benzoate
CID 57220921
(3-methoxy-2,2,4,4-tetramethylcyclobutyl) benzoate
CID 118321450

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,6S)-6-methoxy-2,4-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate?
The IUPAC name of [(2R,3S,4S,6S)-6-methoxy-2,4-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate (CID 71652603) is [(2R,3S,4S,6S)-6-methoxy-2,4-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate.
What is the SMILES notation for [(2R,3S,4S,6S)-6-methoxy-2,4-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate?
The canonical SMILES for [(2R,3S,4S,6S)-6-methoxy-2,4-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate is CO[C@@H]1C[C@](C)(NC(=O)C(F)(F)F)[C@H](OC(=O)c2ccccc2)[C@@H](C)O1.
What is the InChIKey of [(2R,3S,4S,6S)-6-methoxy-2,4-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate?
The InChIKey is GUCIVYCHIVJNAB-HBCZOZSTSA-N. The full InChI is InChI=1S/C17H20F3NO5/c1-10-13(26-14(22)11-7-5-4-6-8-11)16(2,9-12(24-3)25-10)21-15(23)17(18,19)20/h4-8,10,12-13H,9H2,1-3H3,(H,21,23)/t10-,12+,13-,16+/m1/s1.
What are the key properties of [(2R,3S,4S,6S)-6-methoxy-2,4-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate?
[(2R,3S,4S,6S)-6-methoxy-2,4-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate has a molecular weight of 375.34 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,6S)-6-methoxy-2,4-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate is sourced from PubChem (CID 71652603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).