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

C30H45NO8S — CID 145057691

IUPAC1-[4-[(1S)-1-hydroxyhexyl]phenyl]pyrrolidin-2-one;2,3,5,6-tetrahydroxyhexyl 5-propylthiophene-2-carboxylate
SMILESCCCCC[C@H](O)c1ccc(N2CCCC2=O)cc1.CCCc1ccc(C(=O)OCC(O)C(O)CC(O)CO)s1
InChIInChI=1S/C16H23NO2.C14H22O6S/c1-2-3-4-6-15(18)13-8-10-14(11-9-13)17-12-5-7-16(17)19;1-2-3-10-4-5-13(21-10)14(19)20-8-12(18)11(17)6-9(16)7-15/h8-11,15,18H,2-7,12H2,1H3;4-5,9,11-12,15-18H,2-3,6-8H2,1H3/t15-;/m0./s1
InChIKeySNWYALUGZYKKMY-RSAXXLAASA-N
MW579.76 g/mol
LogP3.75
Rot. Bonds15

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

1-[4-[(1S)-1-hydroxyhexyl]phenyl]pyrrolidin-2-one;2,3,5,6-tetrahydroxyhexyl 5-propylthiophene-2-carboxylate (PubChem CID 145057691) has the molecular formula C30H45NO8S and a molecular weight of 579.76 g/mol. Its IUPAC name is 1-[4-[(1S)-1-hydroxyhexyl]phenyl]pyrrolidin-2-one;2,3,5,6-tetrahydroxyhexyl 5-propylthiophene-2-carboxylate.

Molecular Properties

Compound Name1-[4-[(1S)-1-hydroxyhexyl]phenyl]pyrrolidin-2-one;2,3,5,6-tetrahydroxyhexyl 5-propylthiophene-2-carboxylate
PubChem CID145057691
Molecular FormulaC30H45NO8S
Molecular Weight579.76 g/mol
Exact Mass579.29
IUPAC Name1-[4-[(1S)-1-hydroxyhexyl]phenyl]pyrrolidin-2-one;2,3,5,6-tetrahydroxyhexyl 5-propylthiophene-2-carboxylate
SMILESCCCCC[C@H](O)c1ccc(N2CCCC2=O)cc1.CCCc1ccc(C(=O)OCC(O)C(O)CC(O)CO)s1
InChIInChI=1S/C16H23NO2.C14H22O6S/c1-2-3-4-6-15(18)13-8-10-14(11-9-13)17-12-5-7-16(17)19;1-2-3-10-4-5-13(21-10)14(19)20-8-12(18)11(17)6-9(16)7-15/h8-11,15,18H,2-7,12H2,1H3;4-5,9,11-12,15-18H,2-3,6-8H2,1H3/t15-;/m0./s1
InChIKeySNWYALUGZYKKMY-RSAXXLAASA-N
XLogP3.75
TPSA147.76 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.76
LogP ≤ 53.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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;2,3,5,6-tetrahydroxyhexyl 5-propylthiophene-2-carboxylate?
The IUPAC name of 1-[4-[(1S)-1-hydroxyhexyl]phenyl]pyrrolidin-2-one;2,3,5,6-tetrahydroxyhexyl 5-propylthiophene-2-carboxylate (CID 145057691) is 1-[4-[(1S)-1-hydroxyhexyl]phenyl]pyrrolidin-2-one;2,3,5,6-tetrahydroxyhexyl 5-propylthiophene-2-carboxylate.
What is the SMILES notation for 1-[4-[(1S)-1-hydroxyhexyl]phenyl]pyrrolidin-2-one;2,3,5,6-tetrahydroxyhexyl 5-propylthiophene-2-carboxylate?
The canonical SMILES for 1-[4-[(1S)-1-hydroxyhexyl]phenyl]pyrrolidin-2-one;2,3,5,6-tetrahydroxyhexyl 5-propylthiophene-2-carboxylate is CCCCC[C@H](O)c1ccc(N2CCCC2=O)cc1.CCCc1ccc(C(=O)OCC(O)C(O)CC(O)CO)s1.
What is the InChIKey of 1-[4-[(1S)-1-hydroxyhexyl]phenyl]pyrrolidin-2-one;2,3,5,6-tetrahydroxyhexyl 5-propylthiophene-2-carboxylate?
The InChIKey is SNWYALUGZYKKMY-RSAXXLAASA-N. The full InChI is InChI=1S/C16H23NO2.C14H22O6S/c1-2-3-4-6-15(18)13-8-10-14(11-9-13)17-12-5-7-16(17)19;1-2-3-10-4-5-13(21-10)14(19)20-8-12(18)11(17)6-9(16)7-15/h8-11,15,18H,2-7,12H2,1H3;4-5,9,11-12,15-18H,2-3,6-8H2,1H3/t15-;/m0./s1.
What are the key properties of 1-[4-[(1S)-1-hydroxyhexyl]phenyl]pyrrolidin-2-one;2,3,5,6-tetrahydroxyhexyl 5-propylthiophene-2-carboxylate?
1-[4-[(1S)-1-hydroxyhexyl]phenyl]pyrrolidin-2-one;2,3,5,6-tetrahydroxyhexyl 5-propylthiophene-2-carboxylate has a molecular weight of 579.76 g/mol, XLogP of 3.75, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1S)-1-hydroxyhexyl]phenyl]pyrrolidin-2-one;2,3,5,6-tetrahydroxyhexyl 5-propylthiophene-2-carboxylate is sourced from PubChem (CID 145057691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).