methyl 2-(benzenesulfonyl)-2-[(1S,4R,5R)-4-methoxy-4-methyl-5-[(4R,5S)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]cyclopent-2-en-1-yl]acetate

C31H31NO7S — CID 11124578

IUPACmethyl 2-(benzenesulfonyl)-2-[(1S,4R,5R)-4-methoxy-4-methyl-5-[(4R,5S)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]cyclopent-2-en-1-yl]acetate
SMILESCOC(=O)C([C@H]1C=C[C@@](C)(OC)[C@@H]1N1C(=O)O[C@@H](c2ccccc2)[C@H]1c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H31NO7S/c1-31(38-3)20-19-24(27(29(33)37-2)40(35,36)23-17-11-6-12-18-23)28(31)32-25(21-13-7-4-8-14-21)26(39-30(32)34)22-15-9-5-10-16-22/h4-20,24-28H,1-3H3/t24-,25-,26+,27?,28-,31-/m1/s1
InChIKeyFXUXDLUUOLTFDZ-VBZUHPKVSA-N
MW561.66 g/mol
LogP4.90
Rot. Bonds8

About methyl 2-(benzenesulfonyl)-2-[(1S,4R,5R)-4-methoxy-4-methyl-5-[(4R,5S)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]cyclopent-2-en-1-yl]acetate

methyl 2-(benzenesulfonyl)-2-[(1S,4R,5R)-4-methoxy-4-methyl-5-[(4R,5S)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]cyclopent-2-en-1-yl]acetate (PubChem CID 11124578) has the molecular formula C31H31NO7S and a molecular weight of 561.66 g/mol. Its IUPAC name is methyl 2-(benzenesulfonyl)-2-[(1S,4R,5R)-4-methoxy-4-methyl-5-[(4R,5S)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]cyclopent-2-en-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-(benzenesulfonyl)-2-[(1S,4R,5R)-4-methoxy-4-methyl-5-[(4R,5S)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]cyclopent-2-en-1-yl]acetate
PubChem CID11124578
Molecular FormulaC31H31NO7S
Molecular Weight561.66 g/mol
Exact Mass561.18
IUPAC Namemethyl 2-(benzenesulfonyl)-2-[(1S,4R,5R)-4-methoxy-4-methyl-5-[(4R,5S)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]cyclopent-2-en-1-yl]acetate
SMILESCOC(=O)C([C@H]1C=C[C@@](C)(OC)[C@@H]1N1C(=O)O[C@@H](c2ccccc2)[C@H]1c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H31NO7S/c1-31(38-3)20-19-24(27(29(33)37-2)40(35,36)23-17-11-6-12-18-23)28(31)32-25(21-13-7-4-8-14-21)26(39-30(32)34)22-15-9-5-10-16-22/h4-20,24-28H,1-3H3/t24-,25-,26+,27?,28-,31-/m1/s1
InChIKeyFXUXDLUUOLTFDZ-VBZUHPKVSA-N
XLogP4.90
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.66
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-(benzenesulfonyl)-2-[(1S,4R,5R)-4-methoxy-4-methyl-5-[(4R,5S)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]cyclopent-2-en-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(benzenesulfonyl)-2-[(1S,4R,5R)-4-methoxy-4-methyl-5-[(4R,5S)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]cyclopent-2-en-1-yl]acetate?
The IUPAC name of methyl 2-(benzenesulfonyl)-2-[(1S,4R,5R)-4-methoxy-4-methyl-5-[(4R,5S)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]cyclopent-2-en-1-yl]acetate (CID 11124578) is methyl 2-(benzenesulfonyl)-2-[(1S,4R,5R)-4-methoxy-4-methyl-5-[(4R,5S)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]cyclopent-2-en-1-yl]acetate.
What is the SMILES notation for methyl 2-(benzenesulfonyl)-2-[(1S,4R,5R)-4-methoxy-4-methyl-5-[(4R,5S)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]cyclopent-2-en-1-yl]acetate?
The canonical SMILES for methyl 2-(benzenesulfonyl)-2-[(1S,4R,5R)-4-methoxy-4-methyl-5-[(4R,5S)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]cyclopent-2-en-1-yl]acetate is COC(=O)C([C@H]1C=C[C@@](C)(OC)[C@@H]1N1C(=O)O[C@@H](c2ccccc2)[C@H]1c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 2-(benzenesulfonyl)-2-[(1S,4R,5R)-4-methoxy-4-methyl-5-[(4R,5S)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]cyclopent-2-en-1-yl]acetate?
The InChIKey is FXUXDLUUOLTFDZ-VBZUHPKVSA-N. The full InChI is InChI=1S/C31H31NO7S/c1-31(38-3)20-19-24(27(29(33)37-2)40(35,36)23-17-11-6-12-18-23)28(31)32-25(21-13-7-4-8-14-21)26(39-30(32)34)22-15-9-5-10-16-22/h4-20,24-28H,1-3H3/t24-,25-,26+,27?,28-,31-/m1/s1.
What are the key properties of methyl 2-(benzenesulfonyl)-2-[(1S,4R,5R)-4-methoxy-4-methyl-5-[(4R,5S)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]cyclopent-2-en-1-yl]acetate?
methyl 2-(benzenesulfonyl)-2-[(1S,4R,5R)-4-methoxy-4-methyl-5-[(4R,5S)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]cyclopent-2-en-1-yl]acetate has a molecular weight of 561.66 g/mol, XLogP of 4.90, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzenesulfonyl)-2-[(1S,4R,5R)-4-methoxy-4-methyl-5-[(4R,5S)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]cyclopent-2-en-1-yl]acetate is sourced from PubChem (CID 11124578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).