3-methylideneoxolane-2,5-dione;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C14H12O6 — CID 88783743

IUPAC3-methylideneoxolane-2,5-dione;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESC=C1CC(=O)OC1=O.O=C1OC(=O)C2C3C=CC(C3)C12
InChIInChI=1S/C9H8O3.C5H4O3/c10-8-6-4-1-2-5(3-4)7(6)9(11)12-8;1-3-2-4(6)8-5(3)7/h1-2,4-7H,3H2;1-2H2
InChIKeyFEKJZSWLHYSRGY-UHFFFAOYSA-N
MW276.24 g/mol
LogP0.52
Rot. Bonds

About 3-methylideneoxolane-2,5-dione;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

3-methylideneoxolane-2,5-dione;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 88783743) has the molecular formula C14H12O6 and a molecular weight of 276.24 g/mol. Its IUPAC name is 3-methylideneoxolane-2,5-dione;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name3-methylideneoxolane-2,5-dione;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID88783743
Molecular FormulaC14H12O6
Molecular Weight276.24 g/mol
Exact Mass276.06
IUPAC Name3-methylideneoxolane-2,5-dione;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESC=C1CC(=O)OC1=O.O=C1OC(=O)C2C3C=CC(C3)C12
InChIInChI=1S/C9H8O3.C5H4O3/c10-8-6-4-1-2-5(3-4)7(6)9(11)12-8;1-3-2-4(6)8-5(3)7/h1-2,4-7H,3H2;1-2H2
InChIKeyFEKJZSWLHYSRGY-UHFFFAOYSA-N
XLogP0.52
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.24
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(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
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
2H-furan-5-one;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 159999281
(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
(2S,4S,5S,8S,9R,11R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione
CID 132540584
(1S,2R,4S,5R,8S,9S,11S,12R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione
CID 11889790
(1R,2S,4S,6R,8R,9R)-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-ene-3,7-dione
CID 124712829
(1S,2R,4R,6R,8R,9R)-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-ene-3,7-dione
CID 99644679
(5Z)-5-butan-2-ylidene-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 173487443
(1R,2R,8S,10R)-4,14-dioxatricyclo[8.5.0.02,8]pentadeca-6,11-diene-3,15-dione
CID 45139735

Frequently Asked Questions

What is the IUPAC name of 3-methylideneoxolane-2,5-dione;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 3-methylideneoxolane-2,5-dione;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 88783743) is 3-methylideneoxolane-2,5-dione;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 3-methylideneoxolane-2,5-dione;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 3-methylideneoxolane-2,5-dione;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is C=C1CC(=O)OC1=O.O=C1OC(=O)C2C3C=CC(C3)C12.
What is the InChIKey of 3-methylideneoxolane-2,5-dione;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is FEKJZSWLHYSRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O3.C5H4O3/c10-8-6-4-1-2-5(3-4)7(6)9(11)12-8;1-3-2-4(6)8-5(3)7/h1-2,4-7H,3H2;1-2H2.
What are the key properties of 3-methylideneoxolane-2,5-dione;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
3-methylideneoxolane-2,5-dione;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 276.24 g/mol, XLogP of 0.52, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylideneoxolane-2,5-dione;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 88783743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).