4-tert-butyl-3-[(1S,2R,4R,6R)-2-hydroxy-4-methyl-6-phenylsulfanylcyclohexanecarbonyl]-1,3-oxazolidin-2-one

C21H29NO4S — CID 134980485

IUPAC4-tert-butyl-3-[(1S,2R,4R,6R)-2-hydroxy-4-methyl-6-phenylsulfanylcyclohexanecarbonyl]-1,3-oxazolidin-2-one
SMILESC[C@@H]1C[C@@H](O)[C@@H](C(=O)N2C(=O)OCC2C(C)(C)C)[C@H](Sc2ccccc2)C1
InChIInChI=1S/C21H29NO4S/c1-13-10-15(23)18(16(11-13)27-14-8-6-5-7-9-14)19(24)22-17(21(2,3)4)12-26-20(22)25/h5-9,13,15-18,23H,10-12H2,1-4H3/t13-,15-,16-,17?,18-/m1/s1
InChIKeyOYFVJPFQIDVHLM-JTDFSZSMSA-N
MW391.53 g/mol
LogP3.95
Rot. Bonds3

About 4-tert-butyl-3-[(1S,2R,4R,6R)-2-hydroxy-4-methyl-6-phenylsulfanylcyclohexanecarbonyl]-1,3-oxazolidin-2-one

4-tert-butyl-3-[(1S,2R,4R,6R)-2-hydroxy-4-methyl-6-phenylsulfanylcyclohexanecarbonyl]-1,3-oxazolidin-2-one (PubChem CID 134980485) has the molecular formula C21H29NO4S and a molecular weight of 391.53 g/mol. Its IUPAC name is 4-tert-butyl-3-[(1S,2R,4R,6R)-2-hydroxy-4-methyl-6-phenylsulfanylcyclohexanecarbonyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name4-tert-butyl-3-[(1S,2R,4R,6R)-2-hydroxy-4-methyl-6-phenylsulfanylcyclohexanecarbonyl]-1,3-oxazolidin-2-one
PubChem CID134980485
Molecular FormulaC21H29NO4S
Molecular Weight391.53 g/mol
Exact Mass391.18
IUPAC Name4-tert-butyl-3-[(1S,2R,4R,6R)-2-hydroxy-4-methyl-6-phenylsulfanylcyclohexanecarbonyl]-1,3-oxazolidin-2-one
SMILESC[C@@H]1C[C@@H](O)[C@@H](C(=O)N2C(=O)OCC2C(C)(C)C)[C@H](Sc2ccccc2)C1
InChIInChI=1S/C21H29NO4S/c1-13-10-15(23)18(16(11-13)27-14-8-6-5-7-9-14)19(24)22-17(21(2,3)4)12-26-20(22)25/h5-9,13,15-18,23H,10-12H2,1-4H3/t13-,15-,16-,17?,18-/m1/s1
InChIKeyOYFVJPFQIDVHLM-JTDFSZSMSA-N
XLogP3.95
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.53
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-[(1S,2R,4R,6R)-2-hydroxy-4-methyl-6-phenylsulfanylcyclohexanecarbonyl]-1,3-oxazolidin-2-one?
The IUPAC name of 4-tert-butyl-3-[(1S,2R,4R,6R)-2-hydroxy-4-methyl-6-phenylsulfanylcyclohexanecarbonyl]-1,3-oxazolidin-2-one (CID 134980485) is 4-tert-butyl-3-[(1S,2R,4R,6R)-2-hydroxy-4-methyl-6-phenylsulfanylcyclohexanecarbonyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 4-tert-butyl-3-[(1S,2R,4R,6R)-2-hydroxy-4-methyl-6-phenylsulfanylcyclohexanecarbonyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 4-tert-butyl-3-[(1S,2R,4R,6R)-2-hydroxy-4-methyl-6-phenylsulfanylcyclohexanecarbonyl]-1,3-oxazolidin-2-one is C[C@@H]1C[C@@H](O)[C@@H](C(=O)N2C(=O)OCC2C(C)(C)C)[C@H](Sc2ccccc2)C1.
What is the InChIKey of 4-tert-butyl-3-[(1S,2R,4R,6R)-2-hydroxy-4-methyl-6-phenylsulfanylcyclohexanecarbonyl]-1,3-oxazolidin-2-one?
The InChIKey is OYFVJPFQIDVHLM-JTDFSZSMSA-N. The full InChI is InChI=1S/C21H29NO4S/c1-13-10-15(23)18(16(11-13)27-14-8-6-5-7-9-14)19(24)22-17(21(2,3)4)12-26-20(22)25/h5-9,13,15-18,23H,10-12H2,1-4H3/t13-,15-,16-,17?,18-/m1/s1.
What are the key properties of 4-tert-butyl-3-[(1S,2R,4R,6R)-2-hydroxy-4-methyl-6-phenylsulfanylcyclohexanecarbonyl]-1,3-oxazolidin-2-one?
4-tert-butyl-3-[(1S,2R,4R,6R)-2-hydroxy-4-methyl-6-phenylsulfanylcyclohexanecarbonyl]-1,3-oxazolidin-2-one has a molecular weight of 391.53 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-[(1S,2R,4R,6R)-2-hydroxy-4-methyl-6-phenylsulfanylcyclohexanecarbonyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 134980485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).