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

C35H33NO7S2 — CID 11039518

IUPAC(4R,5S)-3-[(1R,2R,5S)-5-[bis(benzenesulfonyl)methyl]-2-methoxy-2-methylcyclopent-3-en-1-yl]-4,5-diphenyl-1,3-oxazolidin-2-one
SMILESCO[C@]1(C)C=C[C@H](C(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)[C@H]1N1C(=O)O[C@@H](c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C35H33NO7S2/c1-35(42-2)24-23-29(33(44(38,39)27-19-11-5-12-20-27)45(40,41)28-21-13-6-14-22-28)32(35)36-30(25-15-7-3-8-16-25)31(43-34(36)37)26-17-9-4-10-18-26/h3-24,29-33H,1-2H3/t29-,30+,31-,32+,35+/m0/s1
InChIKeyVPXPQSQPMXDYSG-KNXMQKIASA-N
MW643.78 g/mol
LogP6.15
Rot. Bonds9

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

(4R,5S)-3-[(1R,2R,5S)-5-[bis(benzenesulfonyl)methyl]-2-methoxy-2-methylcyclopent-3-en-1-yl]-4,5-diphenyl-1,3-oxazolidin-2-one (PubChem CID 11039518) has the molecular formula C35H33NO7S2 and a molecular weight of 643.78 g/mol. Its IUPAC name is (4R,5S)-3-[(1R,2R,5S)-5-[bis(benzenesulfonyl)methyl]-2-methoxy-2-methylcyclopent-3-en-1-yl]-4,5-diphenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-3-[(1R,2R,5S)-5-[bis(benzenesulfonyl)methyl]-2-methoxy-2-methylcyclopent-3-en-1-yl]-4,5-diphenyl-1,3-oxazolidin-2-one
PubChem CID11039518
Molecular FormulaC35H33NO7S2
Molecular Weight643.78 g/mol
Exact Mass643.17
IUPAC Name(4R,5S)-3-[(1R,2R,5S)-5-[bis(benzenesulfonyl)methyl]-2-methoxy-2-methylcyclopent-3-en-1-yl]-4,5-diphenyl-1,3-oxazolidin-2-one
SMILESCO[C@]1(C)C=C[C@H](C(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)[C@H]1N1C(=O)O[C@@H](c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C35H33NO7S2/c1-35(42-2)24-23-29(33(44(38,39)27-19-11-5-12-20-27)45(40,41)28-21-13-6-14-22-28)32(35)36-30(25-15-7-3-8-16-25)31(43-34(36)37)26-17-9-4-10-18-26/h3-24,29-33H,1-2H3/t29-,30+,31-,32+,35+/m0/s1
InChIKeyVPXPQSQPMXDYSG-KNXMQKIASA-N
XLogP6.15
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.78
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-3-[(1R,2R,5S)-5-[bis(benzenesulfonyl)methyl]-2-methoxy-2-methylcyclopent-3-en-1-yl]-4,5-diphenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4R,5S)-3-[(1R,2R,5S)-5-[bis(benzenesulfonyl)methyl]-2-methoxy-2-methylcyclopent-3-en-1-yl]-4,5-diphenyl-1,3-oxazolidin-2-one (CID 11039518) is (4R,5S)-3-[(1R,2R,5S)-5-[bis(benzenesulfonyl)methyl]-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-[(1R,2R,5S)-5-[bis(benzenesulfonyl)methyl]-2-methoxy-2-methylcyclopent-3-en-1-yl]-4,5-diphenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R,5S)-3-[(1R,2R,5S)-5-[bis(benzenesulfonyl)methyl]-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](C(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)[C@H]1N1C(=O)O[C@@H](c2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of (4R,5S)-3-[(1R,2R,5S)-5-[bis(benzenesulfonyl)methyl]-2-methoxy-2-methylcyclopent-3-en-1-yl]-4,5-diphenyl-1,3-oxazolidin-2-one?
The InChIKey is VPXPQSQPMXDYSG-KNXMQKIASA-N. The full InChI is InChI=1S/C35H33NO7S2/c1-35(42-2)24-23-29(33(44(38,39)27-19-11-5-12-20-27)45(40,41)28-21-13-6-14-22-28)32(35)36-30(25-15-7-3-8-16-25)31(43-34(36)37)26-17-9-4-10-18-26/h3-24,29-33H,1-2H3/t29-,30+,31-,32+,35+/m0/s1.
What are the key properties of (4R,5S)-3-[(1R,2R,5S)-5-[bis(benzenesulfonyl)methyl]-2-methoxy-2-methylcyclopent-3-en-1-yl]-4,5-diphenyl-1,3-oxazolidin-2-one?
(4R,5S)-3-[(1R,2R,5S)-5-[bis(benzenesulfonyl)methyl]-2-methoxy-2-methylcyclopent-3-en-1-yl]-4,5-diphenyl-1,3-oxazolidin-2-one has a molecular weight of 643.78 g/mol, XLogP of 6.15, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-3-[(1R,2R,5S)-5-[bis(benzenesulfonyl)methyl]-2-methoxy-2-methylcyclopent-3-en-1-yl]-4,5-diphenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 11039518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).