1-[4-[(1S)-1-hydroxyhexyl]phenyl]pyrrolidin-2-one;3,4,6-trihydroxyhexyl 5-butylthiophene-2-carboxylate

C31H47NO7S — CID 145057758

IUPAC1-[4-[(1S)-1-hydroxyhexyl]phenyl]pyrrolidin-2-one;3,4,6-trihydroxyhexyl 5-butylthiophene-2-carboxylate
SMILESCCCCC[C@H](O)c1ccc(N2CCCC2=O)cc1.CCCCc1ccc(C(=O)OCCC(O)C(O)CCO)s1
InChIInChI=1S/C16H23NO2.C15H24O5S/c1-2-3-4-6-15(18)13-8-10-14(11-9-13)17-12-5-7-16(17)19;1-2-3-4-11-5-6-14(21-11)15(19)20-10-8-13(18)12(17)7-9-16/h8-11,15,18H,2-7,12H2,1H3;5-6,12-13,16-18H,2-4,7-10H2,1H3/t15-;/m0./s1
InChIKeyALTLMRCCNKUCED-RSAXXLAASA-N
MW577.78 g/mol
LogP5.17
Rot. Bonds16

About 1-[4-[(1S)-1-hydroxyhexyl]phenyl]pyrrolidin-2-one;3,4,6-trihydroxyhexyl 5-butylthiophene-2-carboxylate

1-[4-[(1S)-1-hydroxyhexyl]phenyl]pyrrolidin-2-one;3,4,6-trihydroxyhexyl 5-butylthiophene-2-carboxylate (PubChem CID 145057758) has the molecular formula C31H47NO7S and a molecular weight of 577.78 g/mol. Its IUPAC name is 1-[4-[(1S)-1-hydroxyhexyl]phenyl]pyrrolidin-2-one;3,4,6-trihydroxyhexyl 5-butylthiophene-2-carboxylate.

Molecular Properties

Compound Name1-[4-[(1S)-1-hydroxyhexyl]phenyl]pyrrolidin-2-one;3,4,6-trihydroxyhexyl 5-butylthiophene-2-carboxylate
PubChem CID145057758
Molecular FormulaC31H47NO7S
Molecular Weight577.78 g/mol
Exact Mass577.31
IUPAC Name1-[4-[(1S)-1-hydroxyhexyl]phenyl]pyrrolidin-2-one;3,4,6-trihydroxyhexyl 5-butylthiophene-2-carboxylate
SMILESCCCCC[C@H](O)c1ccc(N2CCCC2=O)cc1.CCCCc1ccc(C(=O)OCCC(O)C(O)CCO)s1
InChIInChI=1S/C16H23NO2.C15H24O5S/c1-2-3-4-6-15(18)13-8-10-14(11-9-13)17-12-5-7-16(17)19;1-2-3-4-11-5-6-14(21-11)15(19)20-10-8-13(18)12(17)7-9-16/h8-11,15,18H,2-7,12H2,1H3;5-6,12-13,16-18H,2-4,7-10H2,1H3/t15-;/m0./s1
InChIKeyALTLMRCCNKUCED-RSAXXLAASA-N
XLogP5.17
TPSA127.53 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.78
LogP ≤ 55.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1S)-1-hydroxyhexyl]phenyl]pyrrolidin-2-one;3,4,6-trihydroxyhexyl 5-butylthiophene-2-carboxylate?
The IUPAC name of 1-[4-[(1S)-1-hydroxyhexyl]phenyl]pyrrolidin-2-one;3,4,6-trihydroxyhexyl 5-butylthiophene-2-carboxylate (CID 145057758) is 1-[4-[(1S)-1-hydroxyhexyl]phenyl]pyrrolidin-2-one;3,4,6-trihydroxyhexyl 5-butylthiophene-2-carboxylate.
What is the SMILES notation for 1-[4-[(1S)-1-hydroxyhexyl]phenyl]pyrrolidin-2-one;3,4,6-trihydroxyhexyl 5-butylthiophene-2-carboxylate?
The canonical SMILES for 1-[4-[(1S)-1-hydroxyhexyl]phenyl]pyrrolidin-2-one;3,4,6-trihydroxyhexyl 5-butylthiophene-2-carboxylate is CCCCC[C@H](O)c1ccc(N2CCCC2=O)cc1.CCCCc1ccc(C(=O)OCCC(O)C(O)CCO)s1.
What is the InChIKey of 1-[4-[(1S)-1-hydroxyhexyl]phenyl]pyrrolidin-2-one;3,4,6-trihydroxyhexyl 5-butylthiophene-2-carboxylate?
The InChIKey is ALTLMRCCNKUCED-RSAXXLAASA-N. The full InChI is InChI=1S/C16H23NO2.C15H24O5S/c1-2-3-4-6-15(18)13-8-10-14(11-9-13)17-12-5-7-16(17)19;1-2-3-4-11-5-6-14(21-11)15(19)20-10-8-13(18)12(17)7-9-16/h8-11,15,18H,2-7,12H2,1H3;5-6,12-13,16-18H,2-4,7-10H2,1H3/t15-;/m0./s1.
What are the key properties of 1-[4-[(1S)-1-hydroxyhexyl]phenyl]pyrrolidin-2-one;3,4,6-trihydroxyhexyl 5-butylthiophene-2-carboxylate?
1-[4-[(1S)-1-hydroxyhexyl]phenyl]pyrrolidin-2-one;3,4,6-trihydroxyhexyl 5-butylthiophene-2-carboxylate has a molecular weight of 577.78 g/mol, XLogP of 5.17, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1S)-1-hydroxyhexyl]phenyl]pyrrolidin-2-one;3,4,6-trihydroxyhexyl 5-butylthiophene-2-carboxylate is sourced from PubChem (CID 145057758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).