3-[(2R,4S,6R)-2-ethenyl-4,6-dimethylcyclohexyl]-1,4-dihydroxypyridin-2-one

C15H21NO3 — CID 171851649

IUPAC3-[(2R,4S,6R)-2-ethenyl-4,6-dimethylcyclohexyl]-1,4-dihydroxypyridin-2-one
SMILESC=C[C@H]1C[C@@H](C)C[C@@H](C)C1c1c(O)ccn(O)c1=O
InChIInChI=1S/C15H21NO3/c1-4-11-8-9(2)7-10(3)13(11)14-12(17)5-6-16(19)15(14)18/h4-6,9-11,13,17,19H,1,7-8H2,2-3H3/t9-,10+,11-,13?/m0/s1
InChIKeyOQJADHLOEAOIGC-NUVITONLSA-N
MW263.34 g/mol
LogP2.74
Rot. Bonds2

About 3-[(2R,4S,6R)-2-ethenyl-4,6-dimethylcyclohexyl]-1,4-dihydroxypyridin-2-one

3-[(2R,4S,6R)-2-ethenyl-4,6-dimethylcyclohexyl]-1,4-dihydroxypyridin-2-one (PubChem CID 171851649) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-[(2R,4S,6R)-2-ethenyl-4,6-dimethylcyclohexyl]-1,4-dihydroxypyridin-2-one.

Molecular Properties

Compound Name3-[(2R,4S,6R)-2-ethenyl-4,6-dimethylcyclohexyl]-1,4-dihydroxypyridin-2-one
PubChem CID171851649
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name3-[(2R,4S,6R)-2-ethenyl-4,6-dimethylcyclohexyl]-1,4-dihydroxypyridin-2-one
SMILESC=C[C@H]1C[C@@H](C)C[C@@H](C)C1c1c(O)ccn(O)c1=O
InChIInChI=1S/C15H21NO3/c1-4-11-8-9(2)7-10(3)13(11)14-12(17)5-6-16(19)15(14)18/h4-6,9-11,13,17,19H,1,7-8H2,2-3H3/t9-,10+,11-,13?/m0/s1
InChIKeyOQJADHLOEAOIGC-NUVITONLSA-N
XLogP2.74
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,4S,6R)-2-ethenyl-4,6-dimethylcyclohexyl]-1,4-dihydroxypyridin-2-one?
The IUPAC name of 3-[(2R,4S,6R)-2-ethenyl-4,6-dimethylcyclohexyl]-1,4-dihydroxypyridin-2-one (CID 171851649) is 3-[(2R,4S,6R)-2-ethenyl-4,6-dimethylcyclohexyl]-1,4-dihydroxypyridin-2-one.
What is the SMILES notation for 3-[(2R,4S,6R)-2-ethenyl-4,6-dimethylcyclohexyl]-1,4-dihydroxypyridin-2-one?
The canonical SMILES for 3-[(2R,4S,6R)-2-ethenyl-4,6-dimethylcyclohexyl]-1,4-dihydroxypyridin-2-one is C=C[C@H]1C[C@@H](C)C[C@@H](C)C1c1c(O)ccn(O)c1=O.
What is the InChIKey of 3-[(2R,4S,6R)-2-ethenyl-4,6-dimethylcyclohexyl]-1,4-dihydroxypyridin-2-one?
The InChIKey is OQJADHLOEAOIGC-NUVITONLSA-N. The full InChI is InChI=1S/C15H21NO3/c1-4-11-8-9(2)7-10(3)13(11)14-12(17)5-6-16(19)15(14)18/h4-6,9-11,13,17,19H,1,7-8H2,2-3H3/t9-,10+,11-,13?/m0/s1.
What are the key properties of 3-[(2R,4S,6R)-2-ethenyl-4,6-dimethylcyclohexyl]-1,4-dihydroxypyridin-2-one?
3-[(2R,4S,6R)-2-ethenyl-4,6-dimethylcyclohexyl]-1,4-dihydroxypyridin-2-one has a molecular weight of 263.34 g/mol, XLogP of 2.74, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,4S,6R)-2-ethenyl-4,6-dimethylcyclohexyl]-1,4-dihydroxypyridin-2-one is sourced from PubChem (CID 171851649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).