5-[5-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]-1H-pyridin-2-one

C17H23NO3 — CID 178090387

IUPAC5-[5-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]-1H-pyridin-2-one
SMILESCC1=CC(C)C2(CO)COC(c3ccc(=O)[nH]c3)C1C2C
InChIInChI=1S/C17H23NO3/c1-10-6-11(2)17(8-19)9-21-16(15(10)12(17)3)13-4-5-14(20)18-7-13/h4-7,11-12,15-16,19H,8-9H2,1-3H3,(H,18,20)
InChIKeyPOSQBFDFXPMLBW-UHFFFAOYSA-N
MW289.37 g/mol
LogP2.27
Rot. Bonds2

About 5-[5-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]-1H-pyridin-2-one

5-[5-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]-1H-pyridin-2-one (PubChem CID 178090387) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is 5-[5-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[5-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]-1H-pyridin-2-one
PubChem CID178090387
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Name5-[5-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]-1H-pyridin-2-one
SMILESCC1=CC(C)C2(CO)COC(c3ccc(=O)[nH]c3)C1C2C
InChIInChI=1S/C17H23NO3/c1-10-6-11(2)17(8-19)9-21-16(15(10)12(17)3)13-4-5-14(20)18-7-13/h4-7,11-12,15-16,19H,8-9H2,1-3H3,(H,18,20)
InChIKeyPOSQBFDFXPMLBW-UHFFFAOYSA-N
XLogP2.27
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]-1H-pyridin-2-one?
The IUPAC name of 5-[5-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]-1H-pyridin-2-one (CID 178090387) is 5-[5-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]-1H-pyridin-2-one.
What is the SMILES notation for 5-[5-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]-1H-pyridin-2-one?
The canonical SMILES for 5-[5-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]-1H-pyridin-2-one is CC1=CC(C)C2(CO)COC(c3ccc(=O)[nH]c3)C1C2C.
What is the InChIKey of 5-[5-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]-1H-pyridin-2-one?
The InChIKey is POSQBFDFXPMLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-10-6-11(2)17(8-19)9-21-16(15(10)12(17)3)13-4-5-14(20)18-7-13/h4-7,11-12,15-16,19H,8-9H2,1-3H3,(H,18,20).
What are the key properties of 5-[5-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]-1H-pyridin-2-one?
5-[5-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]-1H-pyridin-2-one has a molecular weight of 289.37 g/mol, XLogP of 2.27, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]-1H-pyridin-2-one is sourced from PubChem (CID 178090387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).