3-methoxy-2-oxabicyclo[2.2.1]hept-5-en-7-one

C7H8O3 — CID 130037538

IUPAC3-methoxy-2-oxabicyclo[2.2.1]hept-5-en-7-one
SMILESCOC1OC2C=CC1C2=O
InChIInChI=1S/C7H8O3/c1-9-7-4-2-3-5(10-7)6(4)8/h2-5,7H,1H3
InChIKeyRHQPDOWCNMVGAN-UHFFFAOYSA-N
MW140.14 g/mol
LogP0.11
Rot. Bonds1

About 3-methoxy-2-oxabicyclo[2.2.1]hept-5-en-7-one

3-methoxy-2-oxabicyclo[2.2.1]hept-5-en-7-one (PubChem CID 130037538) has the molecular formula C7H8O3 and a molecular weight of 140.14 g/mol. Its IUPAC name is 3-methoxy-2-oxabicyclo[2.2.1]hept-5-en-7-one.

Molecular Properties

Compound Name3-methoxy-2-oxabicyclo[2.2.1]hept-5-en-7-one
PubChem CID130037538
Molecular FormulaC7H8O3
Molecular Weight140.14 g/mol
Exact Mass140.05
IUPAC Name3-methoxy-2-oxabicyclo[2.2.1]hept-5-en-7-one
SMILESCOC1OC2C=CC1C2=O
InChIInChI=1S/C7H8O3/c1-9-7-4-2-3-5(10-7)6(4)8/h2-5,7H,1H3
InChIKeyRHQPDOWCNMVGAN-UHFFFAOYSA-N
XLogP0.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 71441751
(2R,3R)-2-methoxy-3-phenyl-2,3-dihydrofuran
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4-methoxycyclohexa-2,5-dien-1-one
CID 12917213
(3R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-one
CID 135043917
(3R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-one
CID 118285722
methyl (2S,3R,5S,6R)-3,5-dihydroxy-6-methoxy-4-oxooxane-2-carboxylate
CID 163988029
5-(3-methoxyoxiran-2-yl)-1H-pyridin-2-one
CID 123271123
(1R,2R,4R,5S)-2,4-dimethoxy-3,6-dioxabicyclo[3.1.0]hexane
CID 129368437
4,5-dimethoxy-2-methyl-1,3-dioxolane
CID 66843015
(2R,3R,4S,4aR,8aR)-4-hydroxy-3-iodo-2-methoxy-3,4,4a,8a-tetrahydro-2H-pyrano[3,2-b]pyran-6-one
CID 10358991
(1S,8S)-4,5-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene
CID 98141678

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-oxabicyclo[2.2.1]hept-5-en-7-one?
The IUPAC name of 3-methoxy-2-oxabicyclo[2.2.1]hept-5-en-7-one (CID 130037538) is 3-methoxy-2-oxabicyclo[2.2.1]hept-5-en-7-one.
What is the SMILES notation for 3-methoxy-2-oxabicyclo[2.2.1]hept-5-en-7-one?
The canonical SMILES for 3-methoxy-2-oxabicyclo[2.2.1]hept-5-en-7-one is COC1OC2C=CC1C2=O.
What is the InChIKey of 3-methoxy-2-oxabicyclo[2.2.1]hept-5-en-7-one?
The InChIKey is RHQPDOWCNMVGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3/c1-9-7-4-2-3-5(10-7)6(4)8/h2-5,7H,1H3.
What are the key properties of 3-methoxy-2-oxabicyclo[2.2.1]hept-5-en-7-one?
3-methoxy-2-oxabicyclo[2.2.1]hept-5-en-7-one has a molecular weight of 140.14 g/mol, XLogP of 0.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-oxabicyclo[2.2.1]hept-5-en-7-one is sourced from PubChem (CID 130037538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).