8-acetyl-4-oxatricyclo[5.2.1.02,6]dec-1(9)-ene-3,5-dione

C11H10O4 — CID 91222167

IUPAC8-acetyl-4-oxatricyclo[5.2.1.02,6]dec-1(9)-ene-3,5-dione
SMILESCC(=O)C1C=C2CC1C1C(=O)OC(=O)C21
InChIInChI=1S/C11H10O4/c1-4(12)6-2-5-3-7(6)9-8(5)10(13)15-11(9)14/h2,6-9H,3H2,1H3
InChIKeyPIPVYRRWVFXVGZ-UHFFFAOYSA-N
MW206.20 g/mol
LogP0.47
Rot. Bonds1

About 8-acetyl-4-oxatricyclo[5.2.1.02,6]dec-1(9)-ene-3,5-dione

8-acetyl-4-oxatricyclo[5.2.1.02,6]dec-1(9)-ene-3,5-dione (PubChem CID 91222167) has the molecular formula C11H10O4 and a molecular weight of 206.20 g/mol. Its IUPAC name is 8-acetyl-4-oxatricyclo[5.2.1.02,6]dec-1(9)-ene-3,5-dione.

Molecular Properties

Compound Name8-acetyl-4-oxatricyclo[5.2.1.02,6]dec-1(9)-ene-3,5-dione
PubChem CID91222167
Molecular FormulaC11H10O4
Molecular Weight206.20 g/mol
Exact Mass206.06
IUPAC Name8-acetyl-4-oxatricyclo[5.2.1.02,6]dec-1(9)-ene-3,5-dione
SMILESCC(=O)C1C=C2CC1C1C(=O)OC(=O)C21
InChIInChI=1S/C11H10O4/c1-4(12)6-2-5-3-7(6)9-8(5)10(13)15-11(9)14/h2,6-9H,3H2,1H3
InChIKeyPIPVYRRWVFXVGZ-UHFFFAOYSA-N
XLogP0.47
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3a,4,7,7a-Tetrahydro-5-methyl-4,7-methanoisobenzofuran-1,3-dione
CID 520186
4-Oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 384298
Methyl-5-Norbornene-2,3-Dicarboxylic Anhydrid
CID 16211650
3a,4,7,7a-Tetrahydro-8-methyl-4,7-methanoisobenzofuran-1,3-dione
CID 20624593
(1R,2R,6S,7S)-10-propan-2-ylidene-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 10987354
Ethyl-5-norbornene-2,3-dicarboxylic anhydride
CID 12949034
5,6-Dimethyl-5-norbornene-2,3-dicarboxylic anhydride
CID 54571393
5,5-Dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 59951011
1,6-Dimethyl-5-norbornene-2,3-dicarboxylic anhydride
CID 121224807
(1R,2R,6S,7S)-10-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 10487543
7-Allylbicyclo(2.2.1)hept-5-ene-2,3-dicarboxylic anhydride
CID 112022
(1S,2R,6S,7S)-10-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 22833318

Frequently Asked Questions

What is the IUPAC name of 8-acetyl-4-oxatricyclo[5.2.1.02,6]dec-1(9)-ene-3,5-dione?
The IUPAC name of 8-acetyl-4-oxatricyclo[5.2.1.02,6]dec-1(9)-ene-3,5-dione (CID 91222167) is 8-acetyl-4-oxatricyclo[5.2.1.02,6]dec-1(9)-ene-3,5-dione.
What is the SMILES notation for 8-acetyl-4-oxatricyclo[5.2.1.02,6]dec-1(9)-ene-3,5-dione?
The canonical SMILES for 8-acetyl-4-oxatricyclo[5.2.1.02,6]dec-1(9)-ene-3,5-dione is CC(=O)C1C=C2CC1C1C(=O)OC(=O)C21.
What is the InChIKey of 8-acetyl-4-oxatricyclo[5.2.1.02,6]dec-1(9)-ene-3,5-dione?
The InChIKey is PIPVYRRWVFXVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O4/c1-4(12)6-2-5-3-7(6)9-8(5)10(13)15-11(9)14/h2,6-9H,3H2,1H3.
What are the key properties of 8-acetyl-4-oxatricyclo[5.2.1.02,6]dec-1(9)-ene-3,5-dione?
8-acetyl-4-oxatricyclo[5.2.1.02,6]dec-1(9)-ene-3,5-dione has a molecular weight of 206.20 g/mol, XLogP of 0.47, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-acetyl-4-oxatricyclo[5.2.1.02,6]dec-1(9)-ene-3,5-dione is sourced from PubChem (CID 91222167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).