7-oxabicyclo[4.2.0]octa-1,3,5-trien-8-yl formate

C8H6O3 — CID 123218550

IUPAC7-oxabicyclo[4.2.0]octa-1,3,5-trien-8-yl formate
SMILESO=COC1Oc2ccccc21
InChIInChI=1S/C8H6O3/c9-5-10-8-6-3-1-2-4-7(6)11-8/h1-5,8H
InChIKeyAJCBCJWBLBBUBT-UHFFFAOYSA-N
MW150.13 g/mol
LogP1.25
Rot. Bonds2

About 7-oxabicyclo[4.2.0]octa-1,3,5-trien-8-yl formate

7-oxabicyclo[4.2.0]octa-1,3,5-trien-8-yl formate (PubChem CID 123218550) has the molecular formula C8H6O3 and a molecular weight of 150.13 g/mol. Its IUPAC name is 7-oxabicyclo[4.2.0]octa-1,3,5-trien-8-yl formate.

Molecular Properties

Compound Name7-oxabicyclo[4.2.0]octa-1,3,5-trien-8-yl formate
PubChem CID123218550
Molecular FormulaC8H6O3
Molecular Weight150.13 g/mol
Exact Mass150.03
IUPAC Name7-oxabicyclo[4.2.0]octa-1,3,5-trien-8-yl formate
SMILESO=COC1Oc2ccccc21
InChIInChI=1S/C8H6O3/c9-5-10-8-6-3-1-2-4-7(6)11-8/h1-5,8H
InChIKeyAJCBCJWBLBBUBT-UHFFFAOYSA-N
XLogP1.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.13
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-oxabicyclo[4.2.0]octa-1,3,5-trien-8-yl formate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-oxabicyclo[4.2.0]octa-1,3,5-trien-8-yl octadecanoate
CID 69052071
1H-inden-1-yl formate
CID 54514146
2-ethoxy-3-fluoro-2,3-dihydro-1-benzofuran
CID 141453063
2a,7a-dihydro-2H-oxeto[2,3-b][1]benzofuran
CID 19848130
1-(1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl)ethanone
CID 130027655
1H-isothiochromen-1-yl formate
CID 174313609
4-formyl-3,4-dihydro-2H-chromene-2-sulfonic acid
CID 174331709
(2R,4R)-2-chloro-3,4-dihydro-2H-chromen-4-amine
CID 141093967
2-[(2R,3R)-2-phenyl-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 14250425
4-(2-methylphenyl)-3,4-dihydro-2H-chromene-2-carbaldehyde
CID 174402467
8-oxatricyclo[4.3.0.07,9]nona-1,3,5-triene
CID 87081194
2-(2,2-difluoroethyl)-1,3-benzodioxole
CID 84660391

Frequently Asked Questions

What is the IUPAC name of 7-oxabicyclo[4.2.0]octa-1,3,5-trien-8-yl formate?
The IUPAC name of 7-oxabicyclo[4.2.0]octa-1,3,5-trien-8-yl formate (CID 123218550) is 7-oxabicyclo[4.2.0]octa-1,3,5-trien-8-yl formate.
What is the SMILES notation for 7-oxabicyclo[4.2.0]octa-1,3,5-trien-8-yl formate?
The canonical SMILES for 7-oxabicyclo[4.2.0]octa-1,3,5-trien-8-yl formate is O=COC1Oc2ccccc21.
What is the InChIKey of 7-oxabicyclo[4.2.0]octa-1,3,5-trien-8-yl formate?
The InChIKey is AJCBCJWBLBBUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O3/c9-5-10-8-6-3-1-2-4-7(6)11-8/h1-5,8H.
What are the key properties of 7-oxabicyclo[4.2.0]octa-1,3,5-trien-8-yl formate?
7-oxabicyclo[4.2.0]octa-1,3,5-trien-8-yl formate has a molecular weight of 150.13 g/mol, XLogP of 1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxabicyclo[4.2.0]octa-1,3,5-trien-8-yl formate is sourced from PubChem (CID 123218550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).