2,8,9-trioxabicyclo[4.2.1]non-4-en-3-one

C6H6O4 — CID 53423926

IUPAC2,8,9-trioxabicyclo[4.2.1]non-4-en-3-one
SMILESO=C1C=CC2COC(O1)O2
InChIInChI=1S/C6H6O4/c7-5-2-1-4-3-8-6(9-4)10-5/h1-2,4,6H,3H2
InChIKeyCNCORSFTRQBDJQ-UHFFFAOYSA-N
MW142.11 g/mol
LogP-0.20
Rot. Bonds

About 2,8,9-trioxabicyclo[4.2.1]non-4-en-3-one

2,8,9-trioxabicyclo[4.2.1]non-4-en-3-one (PubChem CID 53423926) has the molecular formula C6H6O4 and a molecular weight of 142.11 g/mol. Its IUPAC name is 2,8,9-trioxabicyclo[4.2.1]non-4-en-3-one.

Molecular Properties

Compound Name2,8,9-trioxabicyclo[4.2.1]non-4-en-3-one
PubChem CID53423926
Molecular FormulaC6H6O4
Molecular Weight142.11 g/mol
Exact Mass142.03
IUPAC Name2,8,9-trioxabicyclo[4.2.1]non-4-en-3-one
SMILESO=C1C=CC2COC(O1)O2
InChIInChI=1S/C6H6O4/c7-5-2-1-4-3-8-6(9-4)10-5/h1-2,4,6H,3H2
InChIKeyCNCORSFTRQBDJQ-UHFFFAOYSA-N
XLogP-0.20
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.11
LogP ≤ 5-0.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(S,E)-Ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)acrylate
CID 6364657
Ethyl (R)-(-)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-trans-2-propenoate
CID 7269394
Methyl (S)-(+)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-trans-2-propenoate
CID 10921229
(S,Z)-Ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)acrylate
CID 11367648
Methyl (S)-(+)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-cis-2-propenoate
CID 10012651
Ethyl (S)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)acrylate
CID 2724857
(S,Z)-methyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)acrylate
CID 11745332
[(1S,4S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl] prop-2-enoate
CID 138981935
(E)-3-(2,2-Dimethyl-[1,3]dioxolan-4-YL)-acrylic acid ethyl ester
CID 5363635
methyl (Z)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-enoate
CID 5363642
Methyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-enoate
CID 6368476
(R,Z)-Ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)acrylate
CID 11052628

Frequently Asked Questions

What is the IUPAC name of 2,8,9-trioxabicyclo[4.2.1]non-4-en-3-one?
The IUPAC name of 2,8,9-trioxabicyclo[4.2.1]non-4-en-3-one (CID 53423926) is 2,8,9-trioxabicyclo[4.2.1]non-4-en-3-one.
What is the SMILES notation for 2,8,9-trioxabicyclo[4.2.1]non-4-en-3-one?
The canonical SMILES for 2,8,9-trioxabicyclo[4.2.1]non-4-en-3-one is O=C1C=CC2COC(O1)O2.
What is the InChIKey of 2,8,9-trioxabicyclo[4.2.1]non-4-en-3-one?
The InChIKey is CNCORSFTRQBDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O4/c7-5-2-1-4-3-8-6(9-4)10-5/h1-2,4,6H,3H2.
What are the key properties of 2,8,9-trioxabicyclo[4.2.1]non-4-en-3-one?
2,8,9-trioxabicyclo[4.2.1]non-4-en-3-one has a molecular weight of 142.11 g/mol, XLogP of -0.20, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8,9-trioxabicyclo[4.2.1]non-4-en-3-one is sourced from PubChem (CID 53423926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).