3-methoxy-1-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione

C8H8O4 — CID 163055508

IUPAC3-methoxy-1-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
SMILESCOC1=CC(=O)C2OC2(C)C1=O
InChIInChI=1S/C8H8O4/c1-8-6(10)5(11-2)3-4(9)7(8)12-8/h3,7H,1-2H3
InChIKeyRCJPIGWCCFSOIN-UHFFFAOYSA-N
MW168.15 g/mol
LogP-0.17
Rot. Bonds1

About 3-methoxy-1-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione

3-methoxy-1-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione (PubChem CID 163055508) has the molecular formula C8H8O4 and a molecular weight of 168.15 g/mol. Its IUPAC name is 3-methoxy-1-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione.

Molecular Properties

Compound Name3-methoxy-1-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
PubChem CID163055508
Molecular FormulaC8H8O4
Molecular Weight168.15 g/mol
Exact Mass168.04
IUPAC Name3-methoxy-1-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
SMILESCOC1=CC(=O)C2OC2(C)C1=O
InChIInChI=1S/C8H8O4/c1-8-6(10)5(11-2)3-4(9)7(8)12-8/h3,7H,1-2H3
InChIKeyRCJPIGWCCFSOIN-UHFFFAOYSA-N
XLogP-0.17
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 5-0.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

Fumigatin oxide
CID 121530
(1R,6S)-3-methoxy-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 52951289
Methyl 2-(4-methoxy-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl)acetate
CID 44292751
(1R,6S)-3-hydroxy-4-methoxy-1-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 162844244
6-Methoxy-1-oxaspiro[2.5]oct-5-en-4-one
CID 19034373
(3S)-6-methoxy-1-oxaspiro[2.5]oct-5-en-4-one
CID 11105571
3-Methyl-4-[(2-methylpropan-2-yl)oxy]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 14563001
(1R,6R)-3-methoxy-5,5-dimethyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 15946312
3-Methoxy-5,5-dimethyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 73202540
1-(1-Hydroxyethyl)-4-methoxy-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 101947871
(1S,6R)-4-methoxy-1-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 102190223
4-Methoxy-1-prop-1-enyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 163014231

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The IUPAC name of 3-methoxy-1-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione (CID 163055508) is 3-methoxy-1-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione.
What is the SMILES notation for 3-methoxy-1-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The canonical SMILES for 3-methoxy-1-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione is COC1=CC(=O)C2OC2(C)C1=O.
What is the InChIKey of 3-methoxy-1-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The InChIKey is RCJPIGWCCFSOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O4/c1-8-6(10)5(11-2)3-4(9)7(8)12-8/h3,7H,1-2H3.
What are the key properties of 3-methoxy-1-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
3-methoxy-1-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione has a molecular weight of 168.15 g/mol, XLogP of -0.17, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione is sourced from PubChem (CID 163055508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).