(4R,5S)-3-[(1R,2R)-3-[(2-chlorophenyl)sulfinylmethyl]-2-ethoxy-3-hydroxy-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one

C36H36ClNO6S — CID 10651790

IUPAC(4R,5S)-3-[(1R,2R)-3-[(2-chlorophenyl)sulfinylmethyl]-2-ethoxy-3-hydroxy-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one
SMILESCCO[C@@]1(COCc2ccccc2)[C@H](N2C(=O)O[C@@H](c3ccccc3)[C@H]2c2ccccc2)CC1(O)CS(=O)c1ccccc1Cl
InChIInChI=1S/C36H36ClNO6S/c1-2-43-36(24-42-23-26-14-6-3-7-15-26)31(22-35(36,40)25-45(41)30-21-13-12-20-29(30)37)38-32(27-16-8-4-9-17-27)33(44-34(38)39)28-18-10-5-11-19-28/h3-21,31-33,40H,2,22-25H2,1H3/t31-,32-,33+,35?,36+,45?/m1/s1
InChIKeyRFQWABGGZRKGGM-WKJNQIQUSA-N
MW646.21 g/mol
LogP6.88
Rot. Bonds12

About (4R,5S)-3-[(1R,2R)-3-[(2-chlorophenyl)sulfinylmethyl]-2-ethoxy-3-hydroxy-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one

(4R,5S)-3-[(1R,2R)-3-[(2-chlorophenyl)sulfinylmethyl]-2-ethoxy-3-hydroxy-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one (PubChem CID 10651790) has the molecular formula C36H36ClNO6S and a molecular weight of 646.21 g/mol. Its IUPAC name is (4R,5S)-3-[(1R,2R)-3-[(2-chlorophenyl)sulfinylmethyl]-2-ethoxy-3-hydroxy-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-3-[(1R,2R)-3-[(2-chlorophenyl)sulfinylmethyl]-2-ethoxy-3-hydroxy-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one
PubChem CID10651790
Molecular FormulaC36H36ClNO6S
Molecular Weight646.21 g/mol
Exact Mass645.20
IUPAC Name(4R,5S)-3-[(1R,2R)-3-[(2-chlorophenyl)sulfinylmethyl]-2-ethoxy-3-hydroxy-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one
SMILESCCO[C@@]1(COCc2ccccc2)[C@H](N2C(=O)O[C@@H](c3ccccc3)[C@H]2c2ccccc2)CC1(O)CS(=O)c1ccccc1Cl
InChIInChI=1S/C36H36ClNO6S/c1-2-43-36(24-42-23-26-14-6-3-7-15-26)31(22-35(36,40)25-45(41)30-21-13-12-20-29(30)37)38-32(27-16-8-4-9-17-27)33(44-34(38)39)28-18-10-5-11-19-28/h3-21,31-33,40H,2,22-25H2,1H3/t31-,32-,33+,35?,36+,45?/m1/s1
InChIKeyRFQWABGGZRKGGM-WKJNQIQUSA-N
XLogP6.88
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.21
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4R,5S)-3-[(1R,2R)-3-[(2-chlorophenyl)sulfinylmethyl]-2-ethoxy-3-hydroxy-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-3-[(1R,2R)-3-[(2-chlorophenyl)sulfinylmethyl]-2-ethoxy-3-hydroxy-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4R,5S)-3-[(1R,2R)-3-[(2-chlorophenyl)sulfinylmethyl]-2-ethoxy-3-hydroxy-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one (CID 10651790) is (4R,5S)-3-[(1R,2R)-3-[(2-chlorophenyl)sulfinylmethyl]-2-ethoxy-3-hydroxy-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R,5S)-3-[(1R,2R)-3-[(2-chlorophenyl)sulfinylmethyl]-2-ethoxy-3-hydroxy-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R,5S)-3-[(1R,2R)-3-[(2-chlorophenyl)sulfinylmethyl]-2-ethoxy-3-hydroxy-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one is CCO[C@@]1(COCc2ccccc2)[C@H](N2C(=O)O[C@@H](c3ccccc3)[C@H]2c2ccccc2)CC1(O)CS(=O)c1ccccc1Cl.
What is the InChIKey of (4R,5S)-3-[(1R,2R)-3-[(2-chlorophenyl)sulfinylmethyl]-2-ethoxy-3-hydroxy-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one?
The InChIKey is RFQWABGGZRKGGM-WKJNQIQUSA-N. The full InChI is InChI=1S/C36H36ClNO6S/c1-2-43-36(24-42-23-26-14-6-3-7-15-26)31(22-35(36,40)25-45(41)30-21-13-12-20-29(30)37)38-32(27-16-8-4-9-17-27)33(44-34(38)39)28-18-10-5-11-19-28/h3-21,31-33,40H,2,22-25H2,1H3/t31-,32-,33+,35?,36+,45?/m1/s1.
What are the key properties of (4R,5S)-3-[(1R,2R)-3-[(2-chlorophenyl)sulfinylmethyl]-2-ethoxy-3-hydroxy-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one?
(4R,5S)-3-[(1R,2R)-3-[(2-chlorophenyl)sulfinylmethyl]-2-ethoxy-3-hydroxy-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one has a molecular weight of 646.21 g/mol, XLogP of 6.88, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-3-[(1R,2R)-3-[(2-chlorophenyl)sulfinylmethyl]-2-ethoxy-3-hydroxy-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 10651790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).