N-[(2S,3R,4S,5S,6R)-2-(2-ethoxy-1,1-difluoro-2-hydroxyethyl)-6-ethyl-5-methyl-4-phenylmethoxyoxan-3-yl]acetamide;ethyl 2-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-2,2-difluoroacetate

C42H60F4N2O10 — CID 157417521

IUPACN-[(2S,3R,4S,5S,6R)-2-(2-ethoxy-1,1-difluoro-2-hydroxyethyl)-6-ethyl-5-methyl-4-phenylmethoxyoxan-3-yl]acetamide;ethyl 2-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)[C@H]1O[C@H](CC)[C@H](C)[C@H](OCc2ccccc2)[C@H]1NC(C)=O.CCOC(O)C(F)(F)[C@H]1O[C@H](CC)[C@H](C)[C@H](OCc2ccccc2)[C@H]1NC(C)=O
InChIInChI=1S/C21H31F2NO5.C21H29F2NO5/c2*1-5-16-13(3)18(28-12-15-10-8-7-9-11-15)17(24-14(4)25)19(29-16)21(22,23)20(26)27-6-2/h7-11,13,16-20,26H,5-6,12H2,1-4H3,(H,24,25);7-11,13,16-19H,5-6,12H2,1-4H3,(H,24,25)/t13-,16+,17+,18-,19-,20?;13-,16+,17+,18-,19-/m00/s1
InChIKeyBPAIDGQVILCPRQ-CPEKTVTPSA-N
MW828.94 g/mol
LogP5.97
Rot. Bonds17

About N-[(2S,3R,4S,5S,6R)-2-(2-ethoxy-1,1-difluoro-2-hydroxyethyl)-6-ethyl-5-methyl-4-phenylmethoxyoxan-3-yl]acetamide;ethyl 2-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-2,2-difluoroacetate

N-[(2S,3R,4S,5S,6R)-2-(2-ethoxy-1,1-difluoro-2-hydroxyethyl)-6-ethyl-5-methyl-4-phenylmethoxyoxan-3-yl]acetamide;ethyl 2-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-2,2-difluoroacetate (PubChem CID 157417521) has the molecular formula C42H60F4N2O10 and a molecular weight of 828.94 g/mol. Its IUPAC name is N-[(2S,3R,4S,5S,6R)-2-(2-ethoxy-1,1-difluoro-2-hydroxyethyl)-6-ethyl-5-methyl-4-phenylmethoxyoxan-3-yl]acetamide;ethyl 2-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-2,2-difluoroacetate.

Molecular Properties

Compound NameN-[(2S,3R,4S,5S,6R)-2-(2-ethoxy-1,1-difluoro-2-hydroxyethyl)-6-ethyl-5-methyl-4-phenylmethoxyoxan-3-yl]acetamide;ethyl 2-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-2,2-difluoroacetate
PubChem CID157417521
Molecular FormulaC42H60F4N2O10
Molecular Weight828.94 g/mol
Exact Mass828.42
IUPAC NameN-[(2S,3R,4S,5S,6R)-2-(2-ethoxy-1,1-difluoro-2-hydroxyethyl)-6-ethyl-5-methyl-4-phenylmethoxyoxan-3-yl]acetamide;ethyl 2-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)[C@H]1O[C@H](CC)[C@H](C)[C@H](OCc2ccccc2)[C@H]1NC(C)=O.CCOC(O)C(F)(F)[C@H]1O[C@H](CC)[C@H](C)[C@H](OCc2ccccc2)[C@H]1NC(C)=O
InChIInChI=1S/C21H31F2NO5.C21H29F2NO5/c2*1-5-16-13(3)18(28-12-15-10-8-7-9-11-15)17(24-14(4)25)19(29-16)21(22,23)20(26)27-6-2/h7-11,13,16-20,26H,5-6,12H2,1-4H3,(H,24,25);7-11,13,16-19H,5-6,12H2,1-4H3,(H,24,25)/t13-,16+,17+,18-,19-,20?;13-,16+,17+,18-,19-/m00/s1
InChIKeyBPAIDGQVILCPRQ-CPEKTVTPSA-N
XLogP5.97
TPSA150.88 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.94
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[(2S,3R,4S,5S,6R)-2-(2-ethoxy-1,1-difluoro-2-hydroxyethyl)-6-ethyl-5-methyl-4-phenylmethoxyoxan-3-yl]acetamide;ethyl 2-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-2,2-difluoroacetate with MolForge

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Related Compounds

1-ethoxy-2-[(2R,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-2,2-difluoroethanol;ethyl 2-[(2R,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-2,2-difluoroacetate
CID 157419233
lithium;4-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoic acid;ethyl 4-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoate;hydroxide
CID 157116241
ethyl 2,2-difluoro-2-[(2R,3R,4S,5R,6S)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate
CID 101138797
ethyl 2,2-difluoro-2-[(2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 102089168
N-[(2S,3R,5S)-5-[(1R)-1-hydroxypropyl]-4-methyl-2-phenylmethoxyoxolan-3-yl]acetamide
CID 164957681
N-[2,3-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide
CID 135067404
[(2R,3S,4S,5R,6R)-2-acetyloxy-6-ethyl-5-methyl-3-phenylmethoxyoxan-4-yl] acetate
CID 118885700
ethyl 2-[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2,2-difluoroacetate
CID 123353056
N-[(2S,4R,5R)-5-[(2R,5S)-3-acetamido-5-[(2S,4S,5S)-3-acetamido-5-[(2R,5S)-3-acetamido-6-ethyl-5-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4-methyloxan-2-yl]oxy-6-ethyl-4-phenylmethoxyoxan-2-yl]oxy-6-ethyl-4-methyloxan-2-yl]oxy-6-ethyl-2,4-dimethyloxan-3-yl]acetamide
CID 146030377
2-O-[1-[(2R,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-1,1-difluoro-2-methylpropan-2-yl] 1-O-methyl oxalate
CID 118175457
[(2S,3S,4S,5S,6S)-3-acetamido-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 11155323
[(3S,4R,5R,6R)-6-ethyl-2-hydroxy-5-methyl-4-phenylmethoxyoxan-3-yl] acetate
CID 118885722

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4S,5S,6R)-2-(2-ethoxy-1,1-difluoro-2-hydroxyethyl)-6-ethyl-5-methyl-4-phenylmethoxyoxan-3-yl]acetamide;ethyl 2-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-2,2-difluoroacetate?
The IUPAC name of N-[(2S,3R,4S,5S,6R)-2-(2-ethoxy-1,1-difluoro-2-hydroxyethyl)-6-ethyl-5-methyl-4-phenylmethoxyoxan-3-yl]acetamide;ethyl 2-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-2,2-difluoroacetate (CID 157417521) is N-[(2S,3R,4S,5S,6R)-2-(2-ethoxy-1,1-difluoro-2-hydroxyethyl)-6-ethyl-5-methyl-4-phenylmethoxyoxan-3-yl]acetamide;ethyl 2-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-2,2-difluoroacetate.
What is the SMILES notation for N-[(2S,3R,4S,5S,6R)-2-(2-ethoxy-1,1-difluoro-2-hydroxyethyl)-6-ethyl-5-methyl-4-phenylmethoxyoxan-3-yl]acetamide;ethyl 2-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-2,2-difluoroacetate?
The canonical SMILES for N-[(2S,3R,4S,5S,6R)-2-(2-ethoxy-1,1-difluoro-2-hydroxyethyl)-6-ethyl-5-methyl-4-phenylmethoxyoxan-3-yl]acetamide;ethyl 2-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-2,2-difluoroacetate is CCOC(=O)C(F)(F)[C@H]1O[C@H](CC)[C@H](C)[C@H](OCc2ccccc2)[C@H]1NC(C)=O.CCOC(O)C(F)(F)[C@H]1O[C@H](CC)[C@H](C)[C@H](OCc2ccccc2)[C@H]1NC(C)=O.
What is the InChIKey of N-[(2S,3R,4S,5S,6R)-2-(2-ethoxy-1,1-difluoro-2-hydroxyethyl)-6-ethyl-5-methyl-4-phenylmethoxyoxan-3-yl]acetamide;ethyl 2-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-2,2-difluoroacetate?
The InChIKey is BPAIDGQVILCPRQ-CPEKTVTPSA-N. The full InChI is InChI=1S/C21H31F2NO5.C21H29F2NO5/c2*1-5-16-13(3)18(28-12-15-10-8-7-9-11-15)17(24-14(4)25)19(29-16)21(22,23)20(26)27-6-2/h7-11,13,16-20,26H,5-6,12H2,1-4H3,(H,24,25);7-11,13,16-19H,5-6,12H2,1-4H3,(H,24,25)/t13-,16+,17+,18-,19-,20?;13-,16+,17+,18-,19-/m00/s1.
What are the key properties of N-[(2S,3R,4S,5S,6R)-2-(2-ethoxy-1,1-difluoro-2-hydroxyethyl)-6-ethyl-5-methyl-4-phenylmethoxyoxan-3-yl]acetamide;ethyl 2-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-2,2-difluoroacetate?
N-[(2S,3R,4S,5S,6R)-2-(2-ethoxy-1,1-difluoro-2-hydroxyethyl)-6-ethyl-5-methyl-4-phenylmethoxyoxan-3-yl]acetamide;ethyl 2-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-2,2-difluoroacetate has a molecular weight of 828.94 g/mol, XLogP of 5.97, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4S,5S,6R)-2-(2-ethoxy-1,1-difluoro-2-hydroxyethyl)-6-ethyl-5-methyl-4-phenylmethoxyoxan-3-yl]acetamide;ethyl 2-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-2,2-difluoroacetate is sourced from PubChem (CID 157417521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).