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

C36H37NO7S — CID 10675453

IUPAC(4R,5S)-3-[(1R,2R)-3-(benzenesulfonylmethyl)-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)(=O)c1ccccc1
InChIInChI=1S/C36H37NO7S/c1-2-43-36(25-42-24-27-15-7-3-8-16-27)31(23-35(36,39)26-45(40,41)30-21-13-6-14-22-30)37-32(28-17-9-4-10-18-28)33(44-34(37)38)29-19-11-5-12-20-29/h3-22,31-33,39H,2,23-26H2,1H3/t31-,32-,33+,35?,36+/m1/s1
InChIKeyCIGGQASYSYRZMX-IPQOSCCISA-N
MW627.76 g/mol
LogP5.89
Rot. Bonds12

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

(4R,5S)-3-[(1R,2R)-3-(benzenesulfonylmethyl)-2-ethoxy-3-hydroxy-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one (PubChem CID 10675453) has the molecular formula C36H37NO7S and a molecular weight of 627.76 g/mol. Its IUPAC name is (4R,5S)-3-[(1R,2R)-3-(benzenesulfonylmethyl)-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-(benzenesulfonylmethyl)-2-ethoxy-3-hydroxy-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one
PubChem CID10675453
Molecular FormulaC36H37NO7S
Molecular Weight627.76 g/mol
Exact Mass627.23
IUPAC Name(4R,5S)-3-[(1R,2R)-3-(benzenesulfonylmethyl)-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)(=O)c1ccccc1
InChIInChI=1S/C36H37NO7S/c1-2-43-36(25-42-24-27-15-7-3-8-16-27)31(23-35(36,39)26-45(40,41)30-21-13-6-14-22-30)37-32(28-17-9-4-10-18-28)33(44-34(37)38)29-19-11-5-12-20-29/h3-22,31-33,39H,2,23-26H2,1H3/t31-,32-,33+,35?,36+/m1/s1
InChIKeyCIGGQASYSYRZMX-IPQOSCCISA-N
XLogP5.89
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.76
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-3-[(1R,2R)-3-(benzenesulfonylmethyl)-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-(benzenesulfonylmethyl)-2-ethoxy-3-hydroxy-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one (CID 10675453) is (4R,5S)-3-[(1R,2R)-3-(benzenesulfonylmethyl)-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-(benzenesulfonylmethyl)-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-(benzenesulfonylmethyl)-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)(=O)c1ccccc1.
What is the InChIKey of (4R,5S)-3-[(1R,2R)-3-(benzenesulfonylmethyl)-2-ethoxy-3-hydroxy-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one?
The InChIKey is CIGGQASYSYRZMX-IPQOSCCISA-N. The full InChI is InChI=1S/C36H37NO7S/c1-2-43-36(25-42-24-27-15-7-3-8-16-27)31(23-35(36,39)26-45(40,41)30-21-13-6-14-22-30)37-32(28-17-9-4-10-18-28)33(44-34(37)38)29-19-11-5-12-20-29/h3-22,31-33,39H,2,23-26H2,1H3/t31-,32-,33+,35?,36+/m1/s1.
What are the key properties of (4R,5S)-3-[(1R,2R)-3-(benzenesulfonylmethyl)-2-ethoxy-3-hydroxy-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one?
(4R,5S)-3-[(1R,2R)-3-(benzenesulfonylmethyl)-2-ethoxy-3-hydroxy-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one has a molecular weight of 627.76 g/mol, XLogP of 5.89, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-3-[(1R,2R)-3-(benzenesulfonylmethyl)-2-ethoxy-3-hydroxy-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 10675453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).