methyl (2S,3S)-3-cyclohexylsulfanyl-2-[(4S,5R)-4-hydroxy-5-methoxy-4,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]butanoate

C17H29NO6S — CID 139038064

IUPACmethyl (2S,3S)-3-cyclohexylsulfanyl-2-[(4S,5R)-4-hydroxy-5-methoxy-4,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]butanoate
SMILESCOC(=O)[C@@H]([C@H](C)SC1CCCCC1)N1C(=O)O[C@@](C)(OC)[C@]1(C)O
InChIInChI=1S/C17H29NO6S/c1-11(25-12-9-7-6-8-10-12)13(14(19)22-4)18-15(20)24-17(3,23-5)16(18,2)21/h11-13,21H,6-10H2,1-5H3/t11-,13+,16-,17+/m0/s1
InChIKeyYDXKCEPTABZPHK-YCCRMZCTSA-N
MW375.49 g/mol
LogP2.51
Rot. Bonds6

About methyl (2S,3S)-3-cyclohexylsulfanyl-2-[(4S,5R)-4-hydroxy-5-methoxy-4,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]butanoate

methyl (2S,3S)-3-cyclohexylsulfanyl-2-[(4S,5R)-4-hydroxy-5-methoxy-4,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]butanoate (PubChem CID 139038064) has the molecular formula C17H29NO6S and a molecular weight of 375.49 g/mol. Its IUPAC name is methyl (2S,3S)-3-cyclohexylsulfanyl-2-[(4S,5R)-4-hydroxy-5-methoxy-4,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]butanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-cyclohexylsulfanyl-2-[(4S,5R)-4-hydroxy-5-methoxy-4,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]butanoate
PubChem CID139038064
Molecular FormulaC17H29NO6S
Molecular Weight375.49 g/mol
Exact Mass375.17
IUPAC Namemethyl (2S,3S)-3-cyclohexylsulfanyl-2-[(4S,5R)-4-hydroxy-5-methoxy-4,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]butanoate
SMILESCOC(=O)[C@@H]([C@H](C)SC1CCCCC1)N1C(=O)O[C@@](C)(OC)[C@]1(C)O
InChIInChI=1S/C17H29NO6S/c1-11(25-12-9-7-6-8-10-12)13(14(19)22-4)18-15(20)24-17(3,23-5)16(18,2)21/h11-13,21H,6-10H2,1-5H3/t11-,13+,16-,17+/m0/s1
InChIKeyYDXKCEPTABZPHK-YCCRMZCTSA-N
XLogP2.51
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (2S,3S)-3-cyclohexylsulfanyl-2-[(4S,5R)-4-hydroxy-5-methoxy-4,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-cyclohexylsulfanyl-2-[(4S,5R)-4-hydroxy-5-methoxy-4,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]butanoate?
The IUPAC name of methyl (2S,3S)-3-cyclohexylsulfanyl-2-[(4S,5R)-4-hydroxy-5-methoxy-4,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]butanoate (CID 139038064) is methyl (2S,3S)-3-cyclohexylsulfanyl-2-[(4S,5R)-4-hydroxy-5-methoxy-4,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]butanoate.
What is the SMILES notation for methyl (2S,3S)-3-cyclohexylsulfanyl-2-[(4S,5R)-4-hydroxy-5-methoxy-4,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]butanoate?
The canonical SMILES for methyl (2S,3S)-3-cyclohexylsulfanyl-2-[(4S,5R)-4-hydroxy-5-methoxy-4,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]butanoate is COC(=O)[C@@H]([C@H](C)SC1CCCCC1)N1C(=O)O[C@@](C)(OC)[C@]1(C)O.
What is the InChIKey of methyl (2S,3S)-3-cyclohexylsulfanyl-2-[(4S,5R)-4-hydroxy-5-methoxy-4,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]butanoate?
The InChIKey is YDXKCEPTABZPHK-YCCRMZCTSA-N. The full InChI is InChI=1S/C17H29NO6S/c1-11(25-12-9-7-6-8-10-12)13(14(19)22-4)18-15(20)24-17(3,23-5)16(18,2)21/h11-13,21H,6-10H2,1-5H3/t11-,13+,16-,17+/m0/s1.
What are the key properties of methyl (2S,3S)-3-cyclohexylsulfanyl-2-[(4S,5R)-4-hydroxy-5-methoxy-4,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]butanoate?
methyl (2S,3S)-3-cyclohexylsulfanyl-2-[(4S,5R)-4-hydroxy-5-methoxy-4,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]butanoate has a molecular weight of 375.49 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-cyclohexylsulfanyl-2-[(4S,5R)-4-hydroxy-5-methoxy-4,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]butanoate is sourced from PubChem (CID 139038064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).