7,8,9-trioxabicyclo[4.2.1]non-2-ene

C6H8O3 — CID 102201788

IUPAC7,8,9-trioxabicyclo[4.2.1]non-2-ene
SMILESC1=CC2OOC(CC1)O2
InChIInChI=1S/C6H8O3/c1-2-4-6-7-5(3-1)8-9-6/h1,3,5-6H,2,4H2
InChIKeyGHSAXRKMFDRGDU-UHFFFAOYSA-N
MW128.13 g/mol
LogP0.97
Rot. Bonds

About 7,8,9-trioxabicyclo[4.2.1]non-2-ene

7,8,9-trioxabicyclo[4.2.1]non-2-ene (PubChem CID 102201788) has the molecular formula C6H8O3 and a molecular weight of 128.13 g/mol. Its IUPAC name is 7,8,9-trioxabicyclo[4.2.1]non-2-ene.

Molecular Properties

Compound Name7,8,9-trioxabicyclo[4.2.1]non-2-ene
PubChem CID102201788
Molecular FormulaC6H8O3
Molecular Weight128.13 g/mol
Exact Mass128.05
IUPAC Name7,8,9-trioxabicyclo[4.2.1]non-2-ene
SMILESC1=CC2OOC(CC1)O2
InChIInChI=1S/C6H8O3/c1-2-4-6-7-5(3-1)8-9-6/h1,3,5-6H,2,4H2
InChIKeyGHSAXRKMFDRGDU-UHFFFAOYSA-N
XLogP0.97
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,5S)-6,7,8-trioxabicyclo[3.2.1]oct-2-ene
CID 10942385
8,9,10-trioxabicyclo[5.2.1]decane
CID 100928486
ethane;7-oxabicyclo[4.1.0]hept-2-ene
CID 90871260
3a,4,5,7a-tetrahydrobenzotrioxole
CID 102201787
3-ethylcyclopentene
CID 163667335
(3S)-3-[(1R)-cyclohex-2-en-1-yl]cyclohexene
CID 95564793
(3S)-3-methylcyclopentene
CID 11018803
(1S)-cyclopent-2-en-1-ol
CID 11789128
cyclopent-2-en-1-ylphosphane
CID 141088996
(1R,6S,7R)-7-bromobicyclo[4.1.0]hept-2-ene
CID 131115214
1-methyl-3a,6,7,7a-tetrahydroindazole
CID 119054653
(1S,2R,7S,8R)-tricyclo[6.5.0.02,7]tridec-3-ene
CID 57381599

Frequently Asked Questions

What is the IUPAC name of 7,8,9-trioxabicyclo[4.2.1]non-2-ene?
The IUPAC name of 7,8,9-trioxabicyclo[4.2.1]non-2-ene (CID 102201788) is 7,8,9-trioxabicyclo[4.2.1]non-2-ene.
What is the SMILES notation for 7,8,9-trioxabicyclo[4.2.1]non-2-ene?
The canonical SMILES for 7,8,9-trioxabicyclo[4.2.1]non-2-ene is C1=CC2OOC(CC1)O2.
What is the InChIKey of 7,8,9-trioxabicyclo[4.2.1]non-2-ene?
The InChIKey is GHSAXRKMFDRGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3/c1-2-4-6-7-5(3-1)8-9-6/h1,3,5-6H,2,4H2.
What are the key properties of 7,8,9-trioxabicyclo[4.2.1]non-2-ene?
7,8,9-trioxabicyclo[4.2.1]non-2-ene has a molecular weight of 128.13 g/mol, XLogP of 0.97, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8,9-trioxabicyclo[4.2.1]non-2-ene is sourced from PubChem (CID 102201788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).