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'}

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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).