(4S,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one

C28H29NO6S — CID 134940261

IUPAC(4S,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one
SMILESC=C[C@H]1[C@H]([C@@H](COCc2ccccc2)OCc2ccccc2)OC(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H29NO6S/c1-3-25-27(35-28(30)29(25)36(31,32)24-16-14-21(2)15-17-24)26(34-19-23-12-8-5-9-13-23)20-33-18-22-10-6-4-7-11-22/h3-17,25-27H,1,18-20H2,2H3/t25-,26+,27+/m0/s1
InChIKeyYYCUQYKAVUOKRJ-OYUWMTPXSA-N
MW507.61 g/mol
LogP4.86
Rot. Bonds11

About (4S,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one

(4S,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one (PubChem CID 134940261) has the molecular formula C28H29NO6S and a molecular weight of 507.61 g/mol. Its IUPAC name is (4S,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one
PubChem CID134940261
Molecular FormulaC28H29NO6S
Molecular Weight507.61 g/mol
Exact Mass507.17
IUPAC Name(4S,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one
SMILESC=C[C@H]1[C@H]([C@@H](COCc2ccccc2)OCc2ccccc2)OC(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H29NO6S/c1-3-25-27(35-28(30)29(25)36(31,32)24-16-14-21(2)15-17-24)26(34-19-23-12-8-5-9-13-23)20-33-18-22-10-6-4-7-11-22/h3-17,25-27H,1,18-20H2,2H3/t25-,26+,27+/m0/s1
InChIKeyYYCUQYKAVUOKRJ-OYUWMTPXSA-N
XLogP4.86
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.61
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (4S,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one (CID 134940261) is (4S,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one is C=C[C@H]1[C@H]([C@@H](COCc2ccccc2)OCc2ccccc2)OC(=O)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (4S,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one?
The InChIKey is YYCUQYKAVUOKRJ-OYUWMTPXSA-N. The full InChI is InChI=1S/C28H29NO6S/c1-3-25-27(35-28(30)29(25)36(31,32)24-16-14-21(2)15-17-24)26(34-19-23-12-8-5-9-13-23)20-33-18-22-10-6-4-7-11-22/h3-17,25-27H,1,18-20H2,2H3/t25-,26+,27+/m0/s1.
What are the key properties of (4S,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one?
(4S,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one has a molecular weight of 507.61 g/mol, XLogP of 4.86, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 134940261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).