4-methoxy-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-8-one

C8H6O3 — CID 91064588

IUPAC4-methoxy-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-8-one
SMILESCOc1ccc2c(c1)OC2=O
InChIInChI=1S/C8H6O3/c1-10-5-2-3-6-7(4-5)11-8(6)9/h2-4H,1H3
InChIKeySUUUBPLHZDUWQQ-UHFFFAOYSA-N
MW150.13 g/mol
LogP1.23
Rot. Bonds1

About 4-methoxy-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-8-one

4-methoxy-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-8-one (PubChem CID 91064588) has the molecular formula C8H6O3 and a molecular weight of 150.13 g/mol. Its IUPAC name is 4-methoxy-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-8-one.

Molecular Properties

Compound Name4-methoxy-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-8-one
PubChem CID91064588
Molecular FormulaC8H6O3
Molecular Weight150.13 g/mol
Exact Mass150.03
IUPAC Name4-methoxy-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-8-one
SMILESCOc1ccc2c(c1)OC2=O
InChIInChI=1S/C8H6O3/c1-10-5-2-3-6-7(4-5)11-8(6)9/h2-4H,1H3
InChIKeySUUUBPLHZDUWQQ-UHFFFAOYSA-N
XLogP1.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.13
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-methoxy-3-methylidenechromene-2,4-dione
CID 14090723
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5-methoxy-1-benzofuran-2,3-dione
CID 153138791
(3E)-3-[(4-hydroxyphenyl)methylidene]-6-methoxy-1-benzofuran-2-one
CID 102208245
(2Z)-2-benzylidene-6-methoxy-1-benzofuran-3-one
CID 642380
3-methoxy-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde
CID 59051259
6-methoxy-1-benzofuran-3-one
CID 585368
2-[(3,5-dimethoxyphenyl)methylidene]-6-methoxy-1-benzofuran-3-one
CID 85064486
3-methoxy-10-methyl-9-propan-2-yloxybenzo[b][1,4]benzodioxepin-6-one
CID 59051391
2,2-dibromo-6-methoxy-1-benzofuran-3-one
CID 5325532
9-cyclopentylidene-3,6-dimethoxyxanthene
CID 71740302
7-methoxy-3-phenyl-4-sulfonylchromen-2-one
CID 88798023

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-8-one?
The IUPAC name of 4-methoxy-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-8-one (CID 91064588) is 4-methoxy-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-8-one.
What is the SMILES notation for 4-methoxy-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-8-one?
The canonical SMILES for 4-methoxy-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-8-one is COc1ccc2c(c1)OC2=O.
What is the InChIKey of 4-methoxy-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-8-one?
The InChIKey is SUUUBPLHZDUWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O3/c1-10-5-2-3-6-7(4-5)11-8(6)9/h2-4H,1H3.
What are the key properties of 4-methoxy-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-8-one?
4-methoxy-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-8-one has a molecular weight of 150.13 g/mol, XLogP of 1.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-8-one is sourced from PubChem (CID 91064588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).