6-acetyl-5-methoxy-7-oxabicyclo[4.1.0]hepta-1,4-dien-3-one

C9H8O4 — CID 177190756

IUPAC6-acetyl-5-methoxy-7-oxabicyclo[4.1.0]hepta-1,4-dien-3-one
SMILESCOC1=CC(=O)C=C2OC12C(C)=O
InChIInChI=1S/C9H8O4/c1-5(10)9-7(12-2)3-6(11)4-8(9)13-9/h3-4H,1-2H3
InChIKeyMGEQKSYVGSXLQC-UHFFFAOYSA-N
MW180.16 g/mol
LogP0.34
Rot. Bonds2

About 6-acetyl-5-methoxy-7-oxabicyclo[4.1.0]hepta-1,4-dien-3-one

6-acetyl-5-methoxy-7-oxabicyclo[4.1.0]hepta-1,4-dien-3-one (PubChem CID 177190756) has the molecular formula C9H8O4 and a molecular weight of 180.16 g/mol. Its IUPAC name is 6-acetyl-5-methoxy-7-oxabicyclo[4.1.0]hepta-1,4-dien-3-one.

Molecular Properties

Compound Name6-acetyl-5-methoxy-7-oxabicyclo[4.1.0]hepta-1,4-dien-3-one
PubChem CID177190756
Molecular FormulaC9H8O4
Molecular Weight180.16 g/mol
Exact Mass180.04
IUPAC Name6-acetyl-5-methoxy-7-oxabicyclo[4.1.0]hepta-1,4-dien-3-one
SMILESCOC1=CC(=O)C=C2OC12C(C)=O
InChIInChI=1S/C9H8O4/c1-5(10)9-7(12-2)3-6(11)4-8(9)13-9/h3-4H,1-2H3
InChIKeyMGEQKSYVGSXLQC-UHFFFAOYSA-N
XLogP0.34
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 50.34
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

4-Methoxy-4-methyl-3-[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one
CID 10330027

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-5-methoxy-7-oxabicyclo[4.1.0]hepta-1,4-dien-3-one?
The IUPAC name of 6-acetyl-5-methoxy-7-oxabicyclo[4.1.0]hepta-1,4-dien-3-one (CID 177190756) is 6-acetyl-5-methoxy-7-oxabicyclo[4.1.0]hepta-1,4-dien-3-one.
What is the SMILES notation for 6-acetyl-5-methoxy-7-oxabicyclo[4.1.0]hepta-1,4-dien-3-one?
The canonical SMILES for 6-acetyl-5-methoxy-7-oxabicyclo[4.1.0]hepta-1,4-dien-3-one is COC1=CC(=O)C=C2OC12C(C)=O.
What is the InChIKey of 6-acetyl-5-methoxy-7-oxabicyclo[4.1.0]hepta-1,4-dien-3-one?
The InChIKey is MGEQKSYVGSXLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4/c1-5(10)9-7(12-2)3-6(11)4-8(9)13-9/h3-4H,1-2H3.
What are the key properties of 6-acetyl-5-methoxy-7-oxabicyclo[4.1.0]hepta-1,4-dien-3-one?
6-acetyl-5-methoxy-7-oxabicyclo[4.1.0]hepta-1,4-dien-3-one has a molecular weight of 180.16 g/mol, XLogP of 0.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-5-methoxy-7-oxabicyclo[4.1.0]hepta-1,4-dien-3-one is sourced from PubChem (CID 177190756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).