[(2S,3R,4R,5S,6S)-2-[4-(2-acetamido-1,1-difluoroethyl)-3-(3-fluorophenyl)phenoxy]-3-benzoyloxy-5-methoxy-6-methyloxan-4-yl] benzoate

C37H34F3NO8 — CID 162613772

IUPAC[(2S,3R,4R,5S,6S)-2-[4-(2-acetamido-1,1-difluoroethyl)-3-(3-fluorophenyl)phenoxy]-3-benzoyloxy-5-methoxy-6-methyloxan-4-yl] benzoate
SMILESCO[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](Oc2ccc(C(F)(F)CNC(C)=O)c(-c3cccc(F)c3)c2)O[C@H]1C
InChIInChI=1S/C37H34F3NO8/c1-22-31(45-3)32(48-34(43)24-11-6-4-7-12-24)33(49-35(44)25-13-8-5-9-14-25)36(46-22)47-28-17-18-30(37(39,40)21-41-23(2)42)29(20-28)26-15-10-16-27(38)19-26/h4-20,22,31-33,36H,21H2,1-3H3,(H,41,42)/t22-,31-,32+,33+,36-/m0/s1
InChIKeyQADAGXGYRBVROA-PYGWPYHZSA-N
MW677.67 g/mol
LogP6.31
Rot. Bonds11

About [(2S,3R,4R,5S,6S)-2-[4-(2-acetamido-1,1-difluoroethyl)-3-(3-fluorophenyl)phenoxy]-3-benzoyloxy-5-methoxy-6-methyloxan-4-yl] benzoate

[(2S,3R,4R,5S,6S)-2-[4-(2-acetamido-1,1-difluoroethyl)-3-(3-fluorophenyl)phenoxy]-3-benzoyloxy-5-methoxy-6-methyloxan-4-yl] benzoate (PubChem CID 162613772) has the molecular formula C37H34F3NO8 and a molecular weight of 677.67 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6S)-2-[4-(2-acetamido-1,1-difluoroethyl)-3-(3-fluorophenyl)phenoxy]-3-benzoyloxy-5-methoxy-6-methyloxan-4-yl] benzoate.

Molecular Properties

Compound Name[(2S,3R,4R,5S,6S)-2-[4-(2-acetamido-1,1-difluoroethyl)-3-(3-fluorophenyl)phenoxy]-3-benzoyloxy-5-methoxy-6-methyloxan-4-yl] benzoate
PubChem CID162613772
Molecular FormulaC37H34F3NO8
Molecular Weight677.67 g/mol
Exact Mass677.22
IUPAC Name[(2S,3R,4R,5S,6S)-2-[4-(2-acetamido-1,1-difluoroethyl)-3-(3-fluorophenyl)phenoxy]-3-benzoyloxy-5-methoxy-6-methyloxan-4-yl] benzoate
SMILESCO[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](Oc2ccc(C(F)(F)CNC(C)=O)c(-c3cccc(F)c3)c2)O[C@H]1C
InChIInChI=1S/C37H34F3NO8/c1-22-31(45-3)32(48-34(43)24-11-6-4-7-12-24)33(49-35(44)25-13-8-5-9-14-25)36(46-22)47-28-17-18-30(37(39,40)21-41-23(2)42)29(20-28)26-15-10-16-27(38)19-26/h4-20,22,31-33,36H,21H2,1-3H3,(H,41,42)/t22-,31-,32+,33+,36-/m0/s1
InChIKeyQADAGXGYRBVROA-PYGWPYHZSA-N
XLogP6.31
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.67
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(2S,3R,4R,5S,6S)-2-[4-(2-acetamido-1,1-difluoroethyl)-3-(3-fluorophenyl)phenoxy]-3-benzoyloxy-5-methoxy-6-methyloxan-4-yl] benzoate with MolForge

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Related Compounds

[(2S,3S,4R,5R,6S)-4,5-dibenzoyloxy-6-[4-(1,1-difluoro-2-hydroxyethyl)-3-(3-fluorophenyl)phenoxy]-2-methyloxan-3-yl] benzoate
CID 162613774
N-[2-[4-[(2S,3R,4R,5R,6S)-3,4-dihydroxy-5,6-dimethyloxan-2-yl]oxy-2-(3-fluorophenyl)phenyl]-2,2-difluoroethyl]acetamide
CID 159365092
[(2S,3R,4R,5R,6S)-2-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-4-hydroxy-5-methoxy-6-methyloxan-3-yl] benzoate
CID 163513640
[(3R,4R,5S,6R)-2-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-3-benzoyloxy-5-methoxy-6-(2-methylpropyl)oxan-4-yl] benzoate
CID 170404848
[(2S,4R,5R,6S)-2-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-4,5-dimethyl-6-(2-methylpropyl)oxan-3-yl] benzoate
CID 158200977
[(3R,4R,5R,6R)-6-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-3,5-dibenzoyloxy-2,2-dimethyloxan-4-yl] benzoate
CID 147575134
[(2S,4R,5R,6S)-2-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-4,5-dimethyl-6-prop-2-enyloxan-3-yl] benzoate
CID 158410274
(2S,3R,4R,5R,6S)-2-[4-(1,1-difluoropropyl)-3-(3-fluorophenyl)phenoxy]-5,6-dimethyloxane-3,4-diol
CID 159308138
N-[2-[4-[[(3aR,4S,6S,7S,7aR)-7-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2-(3-fluorophenyl)phenyl]ethyl]acetamide
CID 158691843
[(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
(4,5,6-tribenzoyloxy-2-methyloxan-3-yl) benzoate
CID 4091950

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6S)-2-[4-(2-acetamido-1,1-difluoroethyl)-3-(3-fluorophenyl)phenoxy]-3-benzoyloxy-5-methoxy-6-methyloxan-4-yl] benzoate?
The IUPAC name of [(2S,3R,4R,5S,6S)-2-[4-(2-acetamido-1,1-difluoroethyl)-3-(3-fluorophenyl)phenoxy]-3-benzoyloxy-5-methoxy-6-methyloxan-4-yl] benzoate (CID 162613772) is [(2S,3R,4R,5S,6S)-2-[4-(2-acetamido-1,1-difluoroethyl)-3-(3-fluorophenyl)phenoxy]-3-benzoyloxy-5-methoxy-6-methyloxan-4-yl] benzoate.
What is the SMILES notation for [(2S,3R,4R,5S,6S)-2-[4-(2-acetamido-1,1-difluoroethyl)-3-(3-fluorophenyl)phenoxy]-3-benzoyloxy-5-methoxy-6-methyloxan-4-yl] benzoate?
The canonical SMILES for [(2S,3R,4R,5S,6S)-2-[4-(2-acetamido-1,1-difluoroethyl)-3-(3-fluorophenyl)phenoxy]-3-benzoyloxy-5-methoxy-6-methyloxan-4-yl] benzoate is CO[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](Oc2ccc(C(F)(F)CNC(C)=O)c(-c3cccc(F)c3)c2)O[C@H]1C.
What is the InChIKey of [(2S,3R,4R,5S,6S)-2-[4-(2-acetamido-1,1-difluoroethyl)-3-(3-fluorophenyl)phenoxy]-3-benzoyloxy-5-methoxy-6-methyloxan-4-yl] benzoate?
The InChIKey is QADAGXGYRBVROA-PYGWPYHZSA-N. The full InChI is InChI=1S/C37H34F3NO8/c1-22-31(45-3)32(48-34(43)24-11-6-4-7-12-24)33(49-35(44)25-13-8-5-9-14-25)36(46-22)47-28-17-18-30(37(39,40)21-41-23(2)42)29(20-28)26-15-10-16-27(38)19-26/h4-20,22,31-33,36H,21H2,1-3H3,(H,41,42)/t22-,31-,32+,33+,36-/m0/s1.
What are the key properties of [(2S,3R,4R,5S,6S)-2-[4-(2-acetamido-1,1-difluoroethyl)-3-(3-fluorophenyl)phenoxy]-3-benzoyloxy-5-methoxy-6-methyloxan-4-yl] benzoate?
[(2S,3R,4R,5S,6S)-2-[4-(2-acetamido-1,1-difluoroethyl)-3-(3-fluorophenyl)phenoxy]-3-benzoyloxy-5-methoxy-6-methyloxan-4-yl] benzoate has a molecular weight of 677.67 g/mol, XLogP of 6.31, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S,6S)-2-[4-(2-acetamido-1,1-difluoroethyl)-3-(3-fluorophenyl)phenoxy]-3-benzoyloxy-5-methoxy-6-methyloxan-4-yl] benzoate is sourced from PubChem (CID 162613772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).