4-[6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl]pyrrolidin-2-one

C17H15NO6 — CID 163041978

IUPAC4-[6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl]pyrrolidin-2-one
SMILESO=C1CC(c2c(O)cc(C=Cc3ccc(O)c(O)c3)oc2=O)CN1
InChIInChI=1S/C17H15NO6/c19-12-4-2-9(5-13(12)20)1-3-11-7-14(21)16(17(23)24-11)10-6-15(22)18-8-10/h1-5,7,10,19-21H,6,8H2,(H,18,22)
InChIKeySGUHXUXBJFGRPH-UHFFFAOYSA-N
MW329.31 g/mol
LogP1.53
Rot. Bonds3

About 4-[6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl]pyrrolidin-2-one

4-[6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl]pyrrolidin-2-one (PubChem CID 163041978) has the molecular formula C17H15NO6 and a molecular weight of 329.31 g/mol. Its IUPAC name is 4-[6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl]pyrrolidin-2-one
PubChem CID163041978
Molecular FormulaC17H15NO6
Molecular Weight329.31 g/mol
Exact Mass329.09
IUPAC Name4-[6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl]pyrrolidin-2-one
SMILESO=C1CC(c2c(O)cc(C=Cc3ccc(O)c(O)c3)oc2=O)CN1
InChIInChI=1S/C17H15NO6/c19-12-4-2-9(5-13(12)20)1-3-11-7-14(21)16(17(23)24-11)10-6-15(22)18-8-10/h1-5,7,10,19-21H,6,8H2,(H,18,22)
InChIKeySGUHXUXBJFGRPH-UHFFFAOYSA-N
XLogP1.53
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 51.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

6-[2-(3,4-dihydroxyphenyl)ethenyl]-3-[[6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl]-thiophen-3-ylmethyl]-4-hydroxypyran-2-one
CID 67659446
3-[4,5-dihydroxy-2-[2-(4-hydroxy-6-oxopyran-2-yl)ethenyl]phenyl]-6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxypyran-2-one
CID 71438997
4-[(E)-2-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]phenyl]ethenyl]benzene-1,2-diol
CID 71680339
3,4-dihydroxy-6-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyran-2-one
CID 155758617
(6R)-3-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-8,9-dihydroxy-6-methoxy-6H-pyrano[4,3-c]isochromen-1-one
CID 163190702
(2R)-6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-[(3,4-dihydroxyphenyl)methylidene]-2-methoxy-2-methylfuro[3,2-c]pyran-4-one
CID 162944984
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 689043
2-[3-[2-(3,4-dihydroxyphenyl)ethenyl]-8,9-dihydroxy-1-oxo-6H-pyrano[4,3-c]isochromen-6-yl]acetic acid
CID 75990277
acetic acid;3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 159549195
2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-7-hydroxy-1-benzofuran-6-carboxylic acid
CID 6478847
4-(3,4-dihydroxyphenyl)-5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-7-hydroxy-3,4-dihydrochromen-2-one
CID 52937586
4-[2-(4-hydroxyphenyl)ethenyl]benzene-1,2-diol
CID 54294164

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl]pyrrolidin-2-one?
The IUPAC name of 4-[6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl]pyrrolidin-2-one (CID 163041978) is 4-[6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl]pyrrolidin-2-one.
What is the SMILES notation for 4-[6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl]pyrrolidin-2-one?
The canonical SMILES for 4-[6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl]pyrrolidin-2-one is O=C1CC(c2c(O)cc(C=Cc3ccc(O)c(O)c3)oc2=O)CN1.
What is the InChIKey of 4-[6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl]pyrrolidin-2-one?
The InChIKey is SGUHXUXBJFGRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO6/c19-12-4-2-9(5-13(12)20)1-3-11-7-14(21)16(17(23)24-11)10-6-15(22)18-8-10/h1-5,7,10,19-21H,6,8H2,(H,18,22).
What are the key properties of 4-[6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl]pyrrolidin-2-one?
4-[6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl]pyrrolidin-2-one has a molecular weight of 329.31 g/mol, XLogP of 1.53, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl]pyrrolidin-2-one is sourced from PubChem (CID 163041978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).