3,9-dioxabicyclo[4.2.1]non-7-en-4-one

C7H8O3 — CID 73124090

IUPAC3,9-dioxabicyclo[4.2.1]non-7-en-4-one
SMILESO=C1CC2C=CC(CO1)O2
InChIInChI=1S/C7H8O3/c8-7-3-5-1-2-6(10-5)4-9-7/h1-2,5-6H,3-4H2
InChIKeyQGCNCGSRFBFUNY-UHFFFAOYSA-N
MW140.14 g/mol
LogP0.26
Rot. Bonds

About 3,9-dioxabicyclo[4.2.1]non-7-en-4-one

3,9-dioxabicyclo[4.2.1]non-7-en-4-one (PubChem CID 73124090) has the molecular formula C7H8O3 and a molecular weight of 140.14 g/mol. Its IUPAC name is 3,9-dioxabicyclo[4.2.1]non-7-en-4-one.

Molecular Properties

Compound Name3,9-dioxabicyclo[4.2.1]non-7-en-4-one
PubChem CID73124090
Molecular FormulaC7H8O3
Molecular Weight140.14 g/mol
Exact Mass140.05
IUPAC Name3,9-dioxabicyclo[4.2.1]non-7-en-4-one
SMILESO=C1CC2C=CC(CO1)O2
InChIInChI=1S/C7H8O3/c8-7-3-5-1-2-6(10-5)4-9-7/h1-2,5-6H,3-4H2
InChIKeyQGCNCGSRFBFUNY-UHFFFAOYSA-N
XLogP0.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-oxabicyclo[3.2.1]oct-6-en-3-one;yttrium
CID 135045719
4-(5-oxooxolan-3-yl)oxolan-2-one
CID 89449763
(4S)-4-methyloxolan-2-one
CID 11115993
[(3S)-5-oxooxolan-3-yl]azanium
CID 51520662
4-fluorooxolan-2-one
CID 11480406
(4R)-4-methyloxolan-2-one
CID 5325910
[(3S)-5-oxooxolan-3-yl]azanium chloride
CID 11147752
(1S,5R,7S,8S)-7-hydroxy-5-methyl-4,11-dioxabicyclo[6.2.1]undec-9-en-3-one
CID 131107062
4-(methylamino)oxolan-2-one
CID 22270042
4-cyclopentyloxolan-2-one
CID 12664736
(3R)-5-oxooxolane-3-carbonitrile
CID 89319230
4-propan-2-yloxolan-2-one
CID 10997052

Frequently Asked Questions

What is the IUPAC name of 3,9-dioxabicyclo[4.2.1]non-7-en-4-one?
The IUPAC name of 3,9-dioxabicyclo[4.2.1]non-7-en-4-one (CID 73124090) is 3,9-dioxabicyclo[4.2.1]non-7-en-4-one.
What is the SMILES notation for 3,9-dioxabicyclo[4.2.1]non-7-en-4-one?
The canonical SMILES for 3,9-dioxabicyclo[4.2.1]non-7-en-4-one is O=C1CC2C=CC(CO1)O2.
What is the InChIKey of 3,9-dioxabicyclo[4.2.1]non-7-en-4-one?
The InChIKey is QGCNCGSRFBFUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3/c8-7-3-5-1-2-6(10-5)4-9-7/h1-2,5-6H,3-4H2.
What are the key properties of 3,9-dioxabicyclo[4.2.1]non-7-en-4-one?
3,9-dioxabicyclo[4.2.1]non-7-en-4-one has a molecular weight of 140.14 g/mol, XLogP of 0.26, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-dioxabicyclo[4.2.1]non-7-en-4-one is sourced from PubChem (CID 73124090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).