4-[(2R)-2-[(E)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl acetate

C18H31NO4S — CID 10155288

IUPAC4-[(2R)-2-[(E)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl acetate
SMILESCCCCCC(O)/C=C/[C@H]1CCC(=O)N1CCCCSOC(C)=O
InChIInChI=1S/C18H31NO4S/c1-3-4-5-8-17(21)11-9-16-10-12-18(22)19(16)13-6-7-14-24-23-15(2)20/h9,11,16-17,21H,3-8,10,12-14H2,1-2H3/b11-9+/t16-,17?/m0/s1
InChIKeyLZIWNDYMARVFIN-ASIWNESXSA-N
MW357.52 g/mol
LogP3.47
Rot. Bonds12

About 4-[(2R)-2-[(E)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl acetate

4-[(2R)-2-[(E)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl acetate (PubChem CID 10155288) has the molecular formula C18H31NO4S and a molecular weight of 357.52 g/mol. Its IUPAC name is 4-[(2R)-2-[(E)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl acetate.

Molecular Properties

Compound Name4-[(2R)-2-[(E)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl acetate
PubChem CID10155288
Molecular FormulaC18H31NO4S
Molecular Weight357.52 g/mol
Exact Mass357.20
IUPAC Name4-[(2R)-2-[(E)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl acetate
SMILESCCCCCC(O)/C=C/[C@H]1CCC(=O)N1CCCCSOC(C)=O
InChIInChI=1S/C18H31NO4S/c1-3-4-5-8-17(21)11-9-16-10-12-18(22)19(16)13-6-7-14-24-23-15(2)20/h9,11,16-17,21H,3-8,10,12-14H2,1-2H3/b11-9+/t16-,17?/m0/s1
InChIKeyLZIWNDYMARVFIN-ASIWNESXSA-N
XLogP3.47
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 53.47
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': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl]acetic acid
CID 69355887
7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]-2-methylheptanoic acid
CID 22770548
methyl 2-[4-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetate
CID 59984991
4-[2-[(2R)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-2-methylbutanoic acid
CID 69356210
7-[2-[(3R)-3-hydroxyoct-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid
CID 91518834
7-[(2R)-2-(3-hydroxyoct-1-enyl)-6-oxopiperidin-1-yl]heptanoic acid
CID 69020366
methyl 7-[2-[(E)-3-hydroxyoct-1-enyl]-6-oxopiperidin-1-yl]heptanoate
CID 10316917
4-[2-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-3-methylbutanoic acid
CID 10109784
ethyl 7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]-5-methylheptanoate
CID 22770546
ethyl 2-[2-[(2R)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate
CID 91353125
4-[2-[(2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69249663
4-[2-[(2S)-2-[(3R)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69250286

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-[(E)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl acetate?
The IUPAC name of 4-[(2R)-2-[(E)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl acetate (CID 10155288) is 4-[(2R)-2-[(E)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl acetate.
What is the SMILES notation for 4-[(2R)-2-[(E)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl acetate?
The canonical SMILES for 4-[(2R)-2-[(E)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl acetate is CCCCCC(O)/C=C/[C@H]1CCC(=O)N1CCCCSOC(C)=O.
What is the InChIKey of 4-[(2R)-2-[(E)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl acetate?
The InChIKey is LZIWNDYMARVFIN-ASIWNESXSA-N. The full InChI is InChI=1S/C18H31NO4S/c1-3-4-5-8-17(21)11-9-16-10-12-18(22)19(16)13-6-7-14-24-23-15(2)20/h9,11,16-17,21H,3-8,10,12-14H2,1-2H3/b11-9+/t16-,17?/m0/s1.
What are the key properties of 4-[(2R)-2-[(E)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl acetate?
4-[(2R)-2-[(E)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl acetate has a molecular weight of 357.52 g/mol, XLogP of 3.47, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-[(E)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl acetate is sourced from PubChem (CID 10155288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).