1-(hydroxymethyl)-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one

C9H12O3 — CID 85194977

IUPAC1-(hydroxymethyl)-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCC12C=CC(CO)(CC(=O)C1)O2
InChIInChI=1S/C9H12O3/c1-8-2-3-9(6-10,12-8)5-7(11)4-8/h2-3,10H,4-6H2,1H3
InChIKeyQOKBWOWRFXNNBL-UHFFFAOYSA-N
MW168.19 g/mol
LogP0.43
Rot. Bonds1

About 1-(hydroxymethyl)-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one

1-(hydroxymethyl)-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 85194977) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 1-(hydroxymethyl)-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name1-(hydroxymethyl)-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID85194977
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name1-(hydroxymethyl)-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCC12C=CC(CO)(CC(=O)C1)O2
InChIInChI=1S/C9H12O3/c1-8-2-3-9(6-10,12-8)5-7(11)4-8/h2-3,10H,4-6H2,1H3
InChIKeyQOKBWOWRFXNNBL-UHFFFAOYSA-N
XLogP0.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,4R,5S)-4-hydroxy-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 10932058
(-)-1S,5R-1-Acetoxymethyl-5-hydroxymethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11264617
(1S,2S,4R,5R)-1-[(1S)-1-hydroxy-2,2-dimethylpropyl]-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 15252908
1,5-Bis(acetoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 101140421
(1S,4R,5S)-4-hydroxy-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 130765244
(1S,2S,5S)-2-hydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 130946808
(1S,2R,5S)-2-hydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 130992538
(1R,4S,5S)-4-hydroxy-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 134888123
(1S,4S,5S)-4-hydroxy-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 134897876
(+)-1R,5S-1-tert-Butyldimethylsiloxymethyl-5-hydroxymethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 145925774
(1R,5S)-1-(hydroxymethyl)-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 10583222
1,5-Bis-methoxymethyl-8-oxa-bicyclo[3.2.1]oct-6-en-3-one
CID 68733134

Frequently Asked Questions

What is the IUPAC name of 1-(hydroxymethyl)-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of 1-(hydroxymethyl)-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 85194977) is 1-(hydroxymethyl)-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for 1-(hydroxymethyl)-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for 1-(hydroxymethyl)-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is CC12C=CC(CO)(CC(=O)C1)O2.
What is the InChIKey of 1-(hydroxymethyl)-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is QOKBWOWRFXNNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-8-2-3-9(6-10,12-8)5-7(11)4-8/h2-3,10H,4-6H2,1H3.
What are the key properties of 1-(hydroxymethyl)-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
1-(hydroxymethyl)-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 168.19 g/mol, XLogP of 0.43, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(hydroxymethyl)-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 85194977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).