5-methoxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one

C10H12O3 — CID 13310800

IUPAC5-methoxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESCOC1OC(=O)C2C3C=CC(C3)C12
InChIInChI=1S/C10H12O3/c1-12-10-8-6-3-2-5(4-6)7(8)9(11)13-10/h2-3,5-8,10H,4H2,1H3
InChIKeyVZYLHCHPEGGRAG-UHFFFAOYSA-N
MW180.20 g/mol
LogP0.95
Rot. Bonds1

About 5-methoxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one

5-methoxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one (PubChem CID 13310800) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 5-methoxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one.

Molecular Properties

Compound Name5-methoxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
PubChem CID13310800
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name5-methoxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESCOC1OC(=O)C2C3C=CC(C3)C12
InChIInChI=1S/C10H12O3/c1-12-10-8-6-3-2-5(4-6)7(8)9(11)13-10/h2-3,5-8,10H,4H2,1H3
InChIKeyVZYLHCHPEGGRAG-UHFFFAOYSA-N
XLogP0.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 50.95
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

826-62-0
CID 13223
Carbic anhydride
CID 2723766
Himic anhydride
CID 637794
(1R,2S,5R,6R,7S)-5-propan-2-yloxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 155522202
3a,4,7,7a-Tetrahydro-4,7-methano-2-benzofuran-1(3H)-one
CID 262983
(2r,6s)-4-Oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 75977
3a,4,7,7a-Tetrahydro-8-methyl-4,7-methanoisobenzofuran-1,3-dione
CID 20624593
cis-5-Norbornene-endo-2,3-dicarboxylic anhydride
CID 9964188
cis-5-Norbornene-exo-2,3-dicarboxylic anhydride
CID 98507
2-Fluoro-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 101441523
(1R,2S,5R,6R,7S)-5-hydroxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 10797132
(1R,2S,6R,7S)-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 11286562

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one?
The IUPAC name of 5-methoxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one (CID 13310800) is 5-methoxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one.
What is the SMILES notation for 5-methoxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one?
The canonical SMILES for 5-methoxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one is COC1OC(=O)C2C3C=CC(C3)C12.
What is the InChIKey of 5-methoxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one?
The InChIKey is VZYLHCHPEGGRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-12-10-8-6-3-2-5(4-6)7(8)9(11)13-10/h2-3,5-8,10H,4H2,1H3.
What are the key properties of 5-methoxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one?
5-methoxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one has a molecular weight of 180.20 g/mol, XLogP of 0.95, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one is sourced from PubChem (CID 13310800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).