tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S)-1-hydroxy-2-methyl-3-(4-methylphenyl)sulfonyloxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C28H45NO7S — CID 22848285

IUPACtert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S)-1-hydroxy-2-methyl-3-(4-methylphenyl)sulfonyloxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCc1ccc(S(=O)(=O)OCC(C)[C@H](O)[C@@H]2OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]2CC2CCCCC2)cc1
InChIInChI=1S/C28H45NO7S/c1-19-13-15-22(16-14-19)37(32,33)34-18-20(2)24(30)25-23(17-21-11-9-8-10-12-21)29(28(6,7)35-25)26(31)36-27(3,4)5/h13-16,20-21,23-25,30H,8-12,17-18H2,1-7H3/t20?,23-,24-,25+/m0/s1
InChIKeySARIAVFWOKDDIT-HQMHSLGTSA-N
MW539.74 g/mol
LogP5.41
Rot. Bonds8

About tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S)-1-hydroxy-2-methyl-3-(4-methylphenyl)sulfonyloxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S)-1-hydroxy-2-methyl-3-(4-methylphenyl)sulfonyloxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 22848285) has the molecular formula C28H45NO7S and a molecular weight of 539.74 g/mol. Its IUPAC name is tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S)-1-hydroxy-2-methyl-3-(4-methylphenyl)sulfonyloxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S)-1-hydroxy-2-methyl-3-(4-methylphenyl)sulfonyloxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID22848285
Molecular FormulaC28H45NO7S
Molecular Weight539.74 g/mol
Exact Mass539.29
IUPAC Nametert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S)-1-hydroxy-2-methyl-3-(4-methylphenyl)sulfonyloxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCc1ccc(S(=O)(=O)OCC(C)[C@H](O)[C@@H]2OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]2CC2CCCCC2)cc1
InChIInChI=1S/C28H45NO7S/c1-19-13-15-22(16-14-19)37(32,33)34-18-20(2)24(30)25-23(17-21-11-9-8-10-12-21)29(28(6,7)35-25)26(31)36-27(3,4)5/h13-16,20-21,23-25,30H,8-12,17-18H2,1-7H3/t20?,23-,24-,25+/m0/s1
InChIKeySARIAVFWOKDDIT-HQMHSLGTSA-N
XLogP5.41
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.74
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S)-1-hydroxy-2-methyl-3-(4-methylphenyl)sulfonyloxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S)-1-hydroxy-2-methyl-3-(4-methylphenyl)sulfonyloxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S)-1-hydroxy-2-methyl-3-(4-methylphenyl)sulfonyloxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 22848285) is tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S)-1-hydroxy-2-methyl-3-(4-methylphenyl)sulfonyloxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S)-1-hydroxy-2-methyl-3-(4-methylphenyl)sulfonyloxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S)-1-hydroxy-2-methyl-3-(4-methylphenyl)sulfonyloxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is Cc1ccc(S(=O)(=O)OCC(C)[C@H](O)[C@@H]2OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]2CC2CCCCC2)cc1.
What is the InChIKey of tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S)-1-hydroxy-2-methyl-3-(4-methylphenyl)sulfonyloxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is SARIAVFWOKDDIT-HQMHSLGTSA-N. The full InChI is InChI=1S/C28H45NO7S/c1-19-13-15-22(16-14-19)37(32,33)34-18-20(2)24(30)25-23(17-21-11-9-8-10-12-21)29(28(6,7)35-25)26(31)36-27(3,4)5/h13-16,20-21,23-25,30H,8-12,17-18H2,1-7H3/t20?,23-,24-,25+/m0/s1.
What are the key properties of tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S)-1-hydroxy-2-methyl-3-(4-methylphenyl)sulfonyloxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S)-1-hydroxy-2-methyl-3-(4-methylphenyl)sulfonyloxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 539.74 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S)-1-hydroxy-2-methyl-3-(4-methylphenyl)sulfonyloxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 22848285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).