(4R,5S)-3-[(1S,2R,5S)-5-(benzenesulfonyl)-2-methoxy-2-methylcyclopent-3-en-1-yl]-4,5-diphenyl-1,3-oxazolidin-2-one

C28H27NO5S — CID 11812953

IUPAC(4R,5S)-3-[(1S,2R,5S)-5-(benzenesulfonyl)-2-methoxy-2-methylcyclopent-3-en-1-yl]-4,5-diphenyl-1,3-oxazolidin-2-one
SMILESCO[C@]1(C)C=C[C@H](S(=O)(=O)c2ccccc2)[C@H]1N1C(=O)O[C@@H](c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C28H27NO5S/c1-28(33-2)19-18-23(35(31,32)22-16-10-5-11-17-22)26(28)29-24(20-12-6-3-7-13-20)25(34-27(29)30)21-14-8-4-9-15-21/h3-19,23-26H,1-2H3/t23-,24+,25-,26+,28+/m0/s1
InChIKeyROEGGOBGFFPXDJ-ODJLISDOSA-N
MW489.59 g/mol
LogP5.11
Rot. Bonds6

About (4R,5S)-3-[(1S,2R,5S)-5-(benzenesulfonyl)-2-methoxy-2-methylcyclopent-3-en-1-yl]-4,5-diphenyl-1,3-oxazolidin-2-one

(4R,5S)-3-[(1S,2R,5S)-5-(benzenesulfonyl)-2-methoxy-2-methylcyclopent-3-en-1-yl]-4,5-diphenyl-1,3-oxazolidin-2-one (PubChem CID 11812953) has the molecular formula C28H27NO5S and a molecular weight of 489.59 g/mol. Its IUPAC name is (4R,5S)-3-[(1S,2R,5S)-5-(benzenesulfonyl)-2-methoxy-2-methylcyclopent-3-en-1-yl]-4,5-diphenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-3-[(1S,2R,5S)-5-(benzenesulfonyl)-2-methoxy-2-methylcyclopent-3-en-1-yl]-4,5-diphenyl-1,3-oxazolidin-2-one
PubChem CID11812953
Molecular FormulaC28H27NO5S
Molecular Weight489.59 g/mol
Exact Mass489.16
IUPAC Name(4R,5S)-3-[(1S,2R,5S)-5-(benzenesulfonyl)-2-methoxy-2-methylcyclopent-3-en-1-yl]-4,5-diphenyl-1,3-oxazolidin-2-one
SMILESCO[C@]1(C)C=C[C@H](S(=O)(=O)c2ccccc2)[C@H]1N1C(=O)O[C@@H](c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C28H27NO5S/c1-28(33-2)19-18-23(35(31,32)22-16-10-5-11-17-22)26(28)29-24(20-12-6-3-7-13-20)25(34-27(29)30)21-14-8-4-9-15-21/h3-19,23-26H,1-2H3/t23-,24+,25-,26+,28+/m0/s1
InChIKeyROEGGOBGFFPXDJ-ODJLISDOSA-N
XLogP5.11
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.59
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[2-[Benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-phenylethyl] 4-methylbenzenesulfonate
CID 57403229
3-Benzyl-5-methyl-2-(4-methylsulfonylphenyl)-1,3-oxazolidin-4-one
CID 76326472
(4S,5S)-5-(benzenesulfonyl)-1-benzyl-4-phenylmethoxypyrrolidin-2-one
CID 101060612
(4R)-3-benzyl-4-[(S)-hydroxy-(4-methylsulfonylphenyl)methyl]-1,3-oxazolidin-2-one
CID 56594938
(R)-[(R)-3-Benzyl-2-oxooxazolidin-4-yl][4-(methylsulfonyl)phenyl]methyl acetate
CID 56594939
Benzyl 2-[2-(benzenesulfonyl)ethyl]pyrrolidine-1-carboxylate
CID 124121418
4-[3-[[4-(2,4-Difluorophenyl)phenyl]sulfonylmethyl]phenyl]-3-methyl-1,3-oxazolidin-2-one
CID 58378786
(4S,5R)-3-[[2-(1,1-dioxo-1-benzothiophen-2-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
CID 58604023
(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-[[2-(1-oxo-1-benzothiophen-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one
CID 58604030
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(1,1-dioxo-1-benzothiophen-2-yl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 59135140
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(1-oxo-1-benzothiophen-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one
CID 59135244
tert-Butyl(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(methylsulfinyl)phenyl]-1,3-oxazolidine-3-carboxylate
CID 68720168

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-3-[(1S,2R,5S)-5-(benzenesulfonyl)-2-methoxy-2-methylcyclopent-3-en-1-yl]-4,5-diphenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4R,5S)-3-[(1S,2R,5S)-5-(benzenesulfonyl)-2-methoxy-2-methylcyclopent-3-en-1-yl]-4,5-diphenyl-1,3-oxazolidin-2-one (CID 11812953) is (4R,5S)-3-[(1S,2R,5S)-5-(benzenesulfonyl)-2-methoxy-2-methylcyclopent-3-en-1-yl]-4,5-diphenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R,5S)-3-[(1S,2R,5S)-5-(benzenesulfonyl)-2-methoxy-2-methylcyclopent-3-en-1-yl]-4,5-diphenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R,5S)-3-[(1S,2R,5S)-5-(benzenesulfonyl)-2-methoxy-2-methylcyclopent-3-en-1-yl]-4,5-diphenyl-1,3-oxazolidin-2-one is CO[C@]1(C)C=C[C@H](S(=O)(=O)c2ccccc2)[C@H]1N1C(=O)O[C@@H](c2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of (4R,5S)-3-[(1S,2R,5S)-5-(benzenesulfonyl)-2-methoxy-2-methylcyclopent-3-en-1-yl]-4,5-diphenyl-1,3-oxazolidin-2-one?
The InChIKey is ROEGGOBGFFPXDJ-ODJLISDOSA-N. The full InChI is InChI=1S/C28H27NO5S/c1-28(33-2)19-18-23(35(31,32)22-16-10-5-11-17-22)26(28)29-24(20-12-6-3-7-13-20)25(34-27(29)30)21-14-8-4-9-15-21/h3-19,23-26H,1-2H3/t23-,24+,25-,26+,28+/m0/s1.
What are the key properties of (4R,5S)-3-[(1S,2R,5S)-5-(benzenesulfonyl)-2-methoxy-2-methylcyclopent-3-en-1-yl]-4,5-diphenyl-1,3-oxazolidin-2-one?
(4R,5S)-3-[(1S,2R,5S)-5-(benzenesulfonyl)-2-methoxy-2-methylcyclopent-3-en-1-yl]-4,5-diphenyl-1,3-oxazolidin-2-one has a molecular weight of 489.59 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-3-[(1S,2R,5S)-5-(benzenesulfonyl)-2-methoxy-2-methylcyclopent-3-en-1-yl]-4,5-diphenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 11812953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).