3-hydroxy-2-[(2-hydroxy-6-oxocyclohexen-1-yl)-pyridin-2-ylmethyl]cyclohex-2-en-1-one

C18H19NO4 — CID 101009543

IUPAC3-hydroxy-2-[(2-hydroxy-6-oxocyclohexen-1-yl)-pyridin-2-ylmethyl]cyclohex-2-en-1-one
SMILESO=C1CCCC(O)=C1C(C1=C(O)CCCC1=O)c1ccccn1
InChIInChI=1S/C18H19NO4/c20-12-6-3-7-13(21)17(12)16(11-5-1-2-10-19-11)18-14(22)8-4-9-15(18)23/h1-2,5,10,16,20,22H,3-4,6-9H2
InChIKeyOKZVDPCAJSATEY-UHFFFAOYSA-N
MW313.35 g/mol
LogP3.30
Rot. Bonds3

About 3-hydroxy-2-[(2-hydroxy-6-oxocyclohexen-1-yl)-pyridin-2-ylmethyl]cyclohex-2-en-1-one

3-hydroxy-2-[(2-hydroxy-6-oxocyclohexen-1-yl)-pyridin-2-ylmethyl]cyclohex-2-en-1-one (PubChem CID 101009543) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is 3-hydroxy-2-[(2-hydroxy-6-oxocyclohexen-1-yl)-pyridin-2-ylmethyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[(2-hydroxy-6-oxocyclohexen-1-yl)-pyridin-2-ylmethyl]cyclohex-2-en-1-one
PubChem CID101009543
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name3-hydroxy-2-[(2-hydroxy-6-oxocyclohexen-1-yl)-pyridin-2-ylmethyl]cyclohex-2-en-1-one
SMILESO=C1CCCC(O)=C1C(C1=C(O)CCCC1=O)c1ccccn1
InChIInChI=1S/C18H19NO4/c20-12-6-3-7-13(21)17(12)16(11-5-1-2-10-19-11)18-14(22)8-4-9-15(18)23/h1-2,5,10,16,20,22H,3-4,6-9H2
InChIKeyOKZVDPCAJSATEY-UHFFFAOYSA-N
XLogP3.30
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-hydroxy-2-[(2-hydroxy-6-oxocyclohexen-1-yl)-pyridin-2-ylmethyl]cyclohex-2-en-1-one with MolForge

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Related Compounds

2-(dipyridin-2-ylmethyl)pyridine
CID 10332212
2-[phenyl(pyridin-2-yl)methyl]pyridine
CID 4110137
2-[hydroxy(pyridin-2-yl)methyl]cyclopentan-1-one
CID 86055982
3-hydroxy-2-[1-(2-hydroxy-6-oxocyclohexen-1-yl)prop-2-ynyl]cyclohex-2-en-1-one
CID 3294141
dipyridin-2-ylmethanol;palladium(2+);dichloride
CID 173385206
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-pyridin-2-ylmethyl]chromen-2-one
CID 54682197
2-(2,3-dihydro-1H-inden-5-yl)-2-pyridin-2-ylacetic acid
CID 116824679
4-[(4-chlorophenyl)-pyridin-2-ylmethyl]phenol
CID 71113745
dipyridin-2-ylmethanesulfonic acid
CID 11569476
2,4-dipyridin-2-ylpentan-3-one
CID 141048798
1-(2,3-dihydro-1H-inden-5-yl)-2-pyridin-2-ylpropan-1-one
CID 66446406
2-[8-[cyano(pyridin-2-yl)methyl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-2-pyridin-2-ylacetonitrile
CID 14170742

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[(2-hydroxy-6-oxocyclohexen-1-yl)-pyridin-2-ylmethyl]cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-[(2-hydroxy-6-oxocyclohexen-1-yl)-pyridin-2-ylmethyl]cyclohex-2-en-1-one (CID 101009543) is 3-hydroxy-2-[(2-hydroxy-6-oxocyclohexen-1-yl)-pyridin-2-ylmethyl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-[(2-hydroxy-6-oxocyclohexen-1-yl)-pyridin-2-ylmethyl]cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-[(2-hydroxy-6-oxocyclohexen-1-yl)-pyridin-2-ylmethyl]cyclohex-2-en-1-one is O=C1CCCC(O)=C1C(C1=C(O)CCCC1=O)c1ccccn1.
What is the InChIKey of 3-hydroxy-2-[(2-hydroxy-6-oxocyclohexen-1-yl)-pyridin-2-ylmethyl]cyclohex-2-en-1-one?
The InChIKey is OKZVDPCAJSATEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c20-12-6-3-7-13(21)17(12)16(11-5-1-2-10-19-11)18-14(22)8-4-9-15(18)23/h1-2,5,10,16,20,22H,3-4,6-9H2.
What are the key properties of 3-hydroxy-2-[(2-hydroxy-6-oxocyclohexen-1-yl)-pyridin-2-ylmethyl]cyclohex-2-en-1-one?
3-hydroxy-2-[(2-hydroxy-6-oxocyclohexen-1-yl)-pyridin-2-ylmethyl]cyclohex-2-en-1-one has a molecular weight of 313.35 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[(2-hydroxy-6-oxocyclohexen-1-yl)-pyridin-2-ylmethyl]cyclohex-2-en-1-one is sourced from PubChem (CID 101009543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).