[(2R,4R,5S)-5-ethoxy-4-[(4R,5S)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]-5-(phenylmethoxymethyl)oxolan-2-yl] acetate

C31H33NO7 — CID 102317805

IUPAC[(2R,4R,5S)-5-ethoxy-4-[(4R,5S)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]-5-(phenylmethoxymethyl)oxolan-2-yl] acetate
SMILESCCO[C@]1(COCc2ccccc2)O[C@H](OC(C)=O)C[C@H]1N1C(=O)O[C@@H](c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C31H33NO7/c1-3-36-31(21-35-20-23-13-7-4-8-14-23)26(19-27(39-31)37-22(2)33)32-28(24-15-9-5-10-16-24)29(38-30(32)34)25-17-11-6-12-18-25/h4-18,26-29H,3,19-21H2,1-2H3/t26-,27+,28-,29+,31-/m1/s1
InChIKeyGUTCQFGKCDBRIV-PHFAJRBNSA-N
MW531.61 g/mol
LogP5.55
Rot. Bonds10

About [(2R,4R,5S)-5-ethoxy-4-[(4R,5S)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]-5-(phenylmethoxymethyl)oxolan-2-yl] acetate

[(2R,4R,5S)-5-ethoxy-4-[(4R,5S)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]-5-(phenylmethoxymethyl)oxolan-2-yl] acetate (PubChem CID 102317805) has the molecular formula C31H33NO7 and a molecular weight of 531.61 g/mol. Its IUPAC name is [(2R,4R,5S)-5-ethoxy-4-[(4R,5S)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]-5-(phenylmethoxymethyl)oxolan-2-yl] acetate.

Molecular Properties

Compound Name[(2R,4R,5S)-5-ethoxy-4-[(4R,5S)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]-5-(phenylmethoxymethyl)oxolan-2-yl] acetate
PubChem CID102317805
Molecular FormulaC31H33NO7
Molecular Weight531.61 g/mol
Exact Mass531.23
IUPAC Name[(2R,4R,5S)-5-ethoxy-4-[(4R,5S)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]-5-(phenylmethoxymethyl)oxolan-2-yl] acetate
SMILESCCO[C@]1(COCc2ccccc2)O[C@H](OC(C)=O)C[C@H]1N1C(=O)O[C@@H](c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C31H33NO7/c1-3-36-31(21-35-20-23-13-7-4-8-14-23)26(19-27(39-31)37-22(2)33)32-28(24-15-9-5-10-16-24)29(38-30(32)34)25-17-11-6-12-18-25/h4-18,26-29H,3,19-21H2,1-2H3/t26-,27+,28-,29+,31-/m1/s1
InChIKeyGUTCQFGKCDBRIV-PHFAJRBNSA-N
XLogP5.55
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.61
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(2R,4R,5S)-5-ethoxy-4-[(4R,5S)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]-5-(phenylmethoxymethyl)oxolan-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5S)-5-ethoxy-4-[(4R,5S)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]-5-(phenylmethoxymethyl)oxolan-2-yl] acetate?
The IUPAC name of [(2R,4R,5S)-5-ethoxy-4-[(4R,5S)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]-5-(phenylmethoxymethyl)oxolan-2-yl] acetate (CID 102317805) is [(2R,4R,5S)-5-ethoxy-4-[(4R,5S)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]-5-(phenylmethoxymethyl)oxolan-2-yl] acetate.
What is the SMILES notation for [(2R,4R,5S)-5-ethoxy-4-[(4R,5S)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]-5-(phenylmethoxymethyl)oxolan-2-yl] acetate?
The canonical SMILES for [(2R,4R,5S)-5-ethoxy-4-[(4R,5S)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]-5-(phenylmethoxymethyl)oxolan-2-yl] acetate is CCO[C@]1(COCc2ccccc2)O[C@H](OC(C)=O)C[C@H]1N1C(=O)O[C@@H](c2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of [(2R,4R,5S)-5-ethoxy-4-[(4R,5S)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]-5-(phenylmethoxymethyl)oxolan-2-yl] acetate?
The InChIKey is GUTCQFGKCDBRIV-PHFAJRBNSA-N. The full InChI is InChI=1S/C31H33NO7/c1-3-36-31(21-35-20-23-13-7-4-8-14-23)26(19-27(39-31)37-22(2)33)32-28(24-15-9-5-10-16-24)29(38-30(32)34)25-17-11-6-12-18-25/h4-18,26-29H,3,19-21H2,1-2H3/t26-,27+,28-,29+,31-/m1/s1.
What are the key properties of [(2R,4R,5S)-5-ethoxy-4-[(4R,5S)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]-5-(phenylmethoxymethyl)oxolan-2-yl] acetate?
[(2R,4R,5S)-5-ethoxy-4-[(4R,5S)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]-5-(phenylmethoxymethyl)oxolan-2-yl] acetate has a molecular weight of 531.61 g/mol, XLogP of 5.55, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,5S)-5-ethoxy-4-[(4R,5S)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]-5-(phenylmethoxymethyl)oxolan-2-yl] acetate is sourced from PubChem (CID 102317805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).