8-(2-bicyclo[2.2.1]hepta-2,5-dienyl)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C16H14O3 — CID 129093280

IUPAC8-(2-bicyclo[2.2.1]hepta-2,5-dienyl)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1OC(=O)C2C3CC(C=C3C3=CC4C=CC3C4)C12
InChIInChI=1S/C16H14O3/c17-15-13-9-5-11(10-4-7-1-2-8(10)3-7)12(6-9)14(13)16(18)19-15/h1-2,4-5,7-9,12-14H,3,6H2
InChIKeyXSGHAEKJNGUKPY-UHFFFAOYSA-N
MW254.28 g/mol
LogP2.01
Rot. Bonds1

About 8-(2-bicyclo[2.2.1]hepta-2,5-dienyl)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

8-(2-bicyclo[2.2.1]hepta-2,5-dienyl)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 129093280) has the molecular formula C16H14O3 and a molecular weight of 254.28 g/mol. Its IUPAC name is 8-(2-bicyclo[2.2.1]hepta-2,5-dienyl)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name8-(2-bicyclo[2.2.1]hepta-2,5-dienyl)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID129093280
Molecular FormulaC16H14O3
Molecular Weight254.28 g/mol
Exact Mass254.09
IUPAC Name8-(2-bicyclo[2.2.1]hepta-2,5-dienyl)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1OC(=O)C2C3CC(C=C3C3=CC4C=CC3C4)C12
InChIInChI=1S/C16H14O3/c17-15-13-9-5-11(10-4-7-1-2-8(10)3-7)12(6-9)14(13)16(18)19-15/h1-2,4-5,7-9,12-14H,3,6H2
InChIKeyXSGHAEKJNGUKPY-UHFFFAOYSA-N
XLogP2.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(1S,2R,6R,7R)-8-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98048250
(1R,3R,6R,8R,9S,13R)-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-2(7),4-diene-10,12-dione
CID 124923051
(1R,2S,6S)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 135037907
ethane;methane;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 159354457
(1R,2S,6R,8R)-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone
CID 98051691
(9Z)-4-oxatricyclo[5.4.2.02,6]trideca-9,12-diene-3,5-dione
CID 87612264
(1R,2R,6R,7S)-4-oxatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione
CID 98554356
3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione;ethane;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 167583622
(1R,2R,6S,7S)-8,9-dihydroxy-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 177445418
bicyclo[2.2.1]hepta-2,5-diene-2-thiol
CID 121485650
4-oxatricyclo[5.3.1.02,6]undecane-3,5,8,10-tetrone
CID 118582282
11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione
CID 12651755

Frequently Asked Questions

What is the IUPAC name of 8-(2-bicyclo[2.2.1]hepta-2,5-dienyl)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 8-(2-bicyclo[2.2.1]hepta-2,5-dienyl)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 129093280) is 8-(2-bicyclo[2.2.1]hepta-2,5-dienyl)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 8-(2-bicyclo[2.2.1]hepta-2,5-dienyl)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 8-(2-bicyclo[2.2.1]hepta-2,5-dienyl)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1OC(=O)C2C3CC(C=C3C3=CC4C=CC3C4)C12.
What is the InChIKey of 8-(2-bicyclo[2.2.1]hepta-2,5-dienyl)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is XSGHAEKJNGUKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O3/c17-15-13-9-5-11(10-4-7-1-2-8(10)3-7)12(6-9)14(13)16(18)19-15/h1-2,4-5,7-9,12-14H,3,6H2.
What are the key properties of 8-(2-bicyclo[2.2.1]hepta-2,5-dienyl)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
8-(2-bicyclo[2.2.1]hepta-2,5-dienyl)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 254.28 g/mol, XLogP of 2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-bicyclo[2.2.1]hepta-2,5-dienyl)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 129093280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).