methyl 4-[2-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoate

C21H33NO4S — CID 86296959

IUPACmethyl 4-[2-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoate
SMILESCCC#CC[C@H](C)[C@H](O)/C=C/[C@H]1CCC(=O)N1CCSCCCC(=O)OC
InChIInChI=1S/C21H33NO4S/c1-4-5-6-8-17(2)19(23)12-10-18-11-13-20(24)22(18)14-16-27-15-7-9-21(25)26-3/h10,12,17-19,23H,4,7-9,11,13-16H2,1-3H3/b12-10+/t17-,18-,19+/m0/s1
InChIKeyLCGIMEDKPRRHLW-DTCDPSDVSA-N
MW395.57 g/mol
LogP3.02
Rot. Bonds11

About methyl 4-[2-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoate

methyl 4-[2-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoate (PubChem CID 86296959) has the molecular formula C21H33NO4S and a molecular weight of 395.57 g/mol. Its IUPAC name is methyl 4-[2-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[2-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoate
PubChem CID86296959
Molecular FormulaC21H33NO4S
Molecular Weight395.57 g/mol
Exact Mass395.21
IUPAC Namemethyl 4-[2-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoate
SMILESCCC#CC[C@H](C)[C@H](O)/C=C/[C@H]1CCC(=O)N1CCSCCCC(=O)OC
InChIInChI=1S/C21H33NO4S/c1-4-5-6-8-17(2)19(23)12-10-18-11-13-20(24)22(18)14-16-27-15-7-9-21(25)26-3/h10,12,17-19,23H,4,7-9,11,13-16H2,1-3H3/b12-10+/t17-,18-,19+/m0/s1
InChIKeyLCGIMEDKPRRHLW-DTCDPSDVSA-N
XLogP3.02
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.57
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2-[(2R)-2-[(3R,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoate
CID 118896858
4-[2-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
CID 86297156
4-[2-[2-[(E,3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
CID 118897044
4-[2-[(2R)-2-[(3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
CID 118897047
methyl 7-[(2R)-2-[(E,3R,4R)-3-hydroxy-4-propan-2-ylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 86295956
methyl 7-[(2R)-2-[(E,3R)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate;methyl 7-[(2R)-2-[(E,3S)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 160640247
methyl 7-[(2R)-2-[(3S,4R)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 118896960
7-[(2R)-2-[(3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]-N-methylsulfonylheptanamide
CID 118897098
methyl 4-[2-(2-formyl-5-oxopyrrolidin-1-yl)ethylsulfanyl]butanoate
CID 22592566
methyl 5-[3-[(2R)-2-[(E)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
CID 118896774
methyl 5-[3-[(2R)-2-[(3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
CID 118896760
7-[(2R)-2-[(3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]hept-5-ynoic acid
CID 118896915

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoate?
The IUPAC name of methyl 4-[2-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoate (CID 86296959) is methyl 4-[2-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoate.
What is the SMILES notation for methyl 4-[2-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoate?
The canonical SMILES for methyl 4-[2-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoate is CCC#CC[C@H](C)[C@H](O)/C=C/[C@H]1CCC(=O)N1CCSCCCC(=O)OC.
What is the InChIKey of methyl 4-[2-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoate?
The InChIKey is LCGIMEDKPRRHLW-DTCDPSDVSA-N. The full InChI is InChI=1S/C21H33NO4S/c1-4-5-6-8-17(2)19(23)12-10-18-11-13-20(24)22(18)14-16-27-15-7-9-21(25)26-3/h10,12,17-19,23H,4,7-9,11,13-16H2,1-3H3/b12-10+/t17-,18-,19+/m0/s1.
What are the key properties of methyl 4-[2-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoate?
methyl 4-[2-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoate has a molecular weight of 395.57 g/mol, XLogP of 3.02, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoate is sourced from PubChem (CID 86296959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).