1-hydroxy-5-[(2E,4E,6R)-1-hydroxy-4,6-dimethylocta-2,4-dienylidene]-3-(4-hydroxyphenyl)-6-oxo-1,2-dihydropyridin-1-ium-4-olate

C21H25NO5 — CID 163130475

IUPAC1-hydroxy-5-[(2E,4E,6R)-1-hydroxy-4,6-dimethylocta-2,4-dienylidene]-3-(4-hydroxyphenyl)-6-oxo-1,2-dihydropyridin-1-ium-4-olate
SMILESCC[C@@H](C)/C=C(C)/C=C/C(O)=C1C(=O)[NH+](O)CC(c2ccc(O)cc2)=C1[O-]
InChIInChI=1S/C21H25NO5/c1-4-13(2)11-14(3)5-10-18(24)19-20(25)17(12-22(27)21(19)26)15-6-8-16(23)9-7-15/h5-11,13,23-25,27H,4,12H2,1-3H3/b10-5+,14-11+,19-18?/t13-/m1/s1
InChIKeyPPNWQQKTTGEVCG-XJYYMYHISA-N
MW371.43 g/mol
LogP1.64
Rot. Bonds5

About 1-hydroxy-5-[(2E,4E,6R)-1-hydroxy-4,6-dimethylocta-2,4-dienylidene]-3-(4-hydroxyphenyl)-6-oxo-1,2-dihydropyridin-1-ium-4-olate

1-hydroxy-5-[(2E,4E,6R)-1-hydroxy-4,6-dimethylocta-2,4-dienylidene]-3-(4-hydroxyphenyl)-6-oxo-1,2-dihydropyridin-1-ium-4-olate (PubChem CID 163130475) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is 1-hydroxy-5-[(2E,4E,6R)-1-hydroxy-4,6-dimethylocta-2,4-dienylidene]-3-(4-hydroxyphenyl)-6-oxo-1,2-dihydropyridin-1-ium-4-olate.

Molecular Properties

Compound Name1-hydroxy-5-[(2E,4E,6R)-1-hydroxy-4,6-dimethylocta-2,4-dienylidene]-3-(4-hydroxyphenyl)-6-oxo-1,2-dihydropyridin-1-ium-4-olate
PubChem CID163130475
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name1-hydroxy-5-[(2E,4E,6R)-1-hydroxy-4,6-dimethylocta-2,4-dienylidene]-3-(4-hydroxyphenyl)-6-oxo-1,2-dihydropyridin-1-ium-4-olate
SMILESCC[C@@H](C)/C=C(C)/C=C/C(O)=C1C(=O)[NH+](O)CC(c2ccc(O)cc2)=C1[O-]
InChIInChI=1S/C21H25NO5/c1-4-13(2)11-14(3)5-10-18(24)19-20(25)17(12-22(27)21(19)26)15-6-8-16(23)9-7-15/h5-11,13,23-25,27H,4,12H2,1-3H3/b10-5+,14-11+,19-18?/t13-/m1/s1
InChIKeyPPNWQQKTTGEVCG-XJYYMYHISA-N
XLogP1.64
TPSA105.26 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-5-[(2E,4E,6R)-1-hydroxy-4,6-dimethylocta-2,4-dienylidene]-3-(4-hydroxyphenyl)-6-oxo-1,2-dihydropyridin-1-ium-4-olate?
The IUPAC name of 1-hydroxy-5-[(2E,4E,6R)-1-hydroxy-4,6-dimethylocta-2,4-dienylidene]-3-(4-hydroxyphenyl)-6-oxo-1,2-dihydropyridin-1-ium-4-olate (CID 163130475) is 1-hydroxy-5-[(2E,4E,6R)-1-hydroxy-4,6-dimethylocta-2,4-dienylidene]-3-(4-hydroxyphenyl)-6-oxo-1,2-dihydropyridin-1-ium-4-olate.
What is the SMILES notation for 1-hydroxy-5-[(2E,4E,6R)-1-hydroxy-4,6-dimethylocta-2,4-dienylidene]-3-(4-hydroxyphenyl)-6-oxo-1,2-dihydropyridin-1-ium-4-olate?
The canonical SMILES for 1-hydroxy-5-[(2E,4E,6R)-1-hydroxy-4,6-dimethylocta-2,4-dienylidene]-3-(4-hydroxyphenyl)-6-oxo-1,2-dihydropyridin-1-ium-4-olate is CC[C@@H](C)/C=C(C)/C=C/C(O)=C1C(=O)[NH+](O)CC(c2ccc(O)cc2)=C1[O-].
What is the InChIKey of 1-hydroxy-5-[(2E,4E,6R)-1-hydroxy-4,6-dimethylocta-2,4-dienylidene]-3-(4-hydroxyphenyl)-6-oxo-1,2-dihydropyridin-1-ium-4-olate?
The InChIKey is PPNWQQKTTGEVCG-XJYYMYHISA-N. The full InChI is InChI=1S/C21H25NO5/c1-4-13(2)11-14(3)5-10-18(24)19-20(25)17(12-22(27)21(19)26)15-6-8-16(23)9-7-15/h5-11,13,23-25,27H,4,12H2,1-3H3/b10-5+,14-11+,19-18?/t13-/m1/s1.
What are the key properties of 1-hydroxy-5-[(2E,4E,6R)-1-hydroxy-4,6-dimethylocta-2,4-dienylidene]-3-(4-hydroxyphenyl)-6-oxo-1,2-dihydropyridin-1-ium-4-olate?
1-hydroxy-5-[(2E,4E,6R)-1-hydroxy-4,6-dimethylocta-2,4-dienylidene]-3-(4-hydroxyphenyl)-6-oxo-1,2-dihydropyridin-1-ium-4-olate has a molecular weight of 371.43 g/mol, XLogP of 1.64, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-5-[(2E,4E,6R)-1-hydroxy-4,6-dimethylocta-2,4-dienylidene]-3-(4-hydroxyphenyl)-6-oxo-1,2-dihydropyridin-1-ium-4-olate is sourced from PubChem (CID 163130475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).