1,9-dimethyl-10-(2-methylprop-2-enyl)-3,5,7-trioxatricyclo[7.2.1.02,8]dodec-2(8)-ene-4,6-dione

C15H18O5 — CID 88596977

IUPAC1,9-dimethyl-10-(2-methylprop-2-enyl)-3,5,7-trioxatricyclo[7.2.1.02,8]dodec-2(8)-ene-4,6-dione
SMILESC=C(C)CC1CC2(C)CC1(C)C1=C2OC(=O)OC(=O)O1
InChIInChI=1S/C15H18O5/c1-8(2)5-9-6-14(3)7-15(9,4)11-10(14)18-12(16)20-13(17)19-11/h9H,1,5-7H2,2-4H3
InChIKeyOYKVZHVZXFHKGU-UHFFFAOYSA-N
MW278.30 g/mol
LogP3.90
Rot. Bonds2

About 1,9-dimethyl-10-(2-methylprop-2-enyl)-3,5,7-trioxatricyclo[7.2.1.02,8]dodec-2(8)-ene-4,6-dione

1,9-dimethyl-10-(2-methylprop-2-enyl)-3,5,7-trioxatricyclo[7.2.1.02,8]dodec-2(8)-ene-4,6-dione (PubChem CID 88596977) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is 1,9-dimethyl-10-(2-methylprop-2-enyl)-3,5,7-trioxatricyclo[7.2.1.02,8]dodec-2(8)-ene-4,6-dione.

Molecular Properties

Compound Name1,9-dimethyl-10-(2-methylprop-2-enyl)-3,5,7-trioxatricyclo[7.2.1.02,8]dodec-2(8)-ene-4,6-dione
PubChem CID88596977
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name1,9-dimethyl-10-(2-methylprop-2-enyl)-3,5,7-trioxatricyclo[7.2.1.02,8]dodec-2(8)-ene-4,6-dione
SMILESC=C(C)CC1CC2(C)CC1(C)C1=C2OC(=O)OC(=O)O1
InChIInChI=1S/C15H18O5/c1-8(2)5-9-6-14(3)7-15(9,4)11-10(14)18-12(16)20-13(17)19-11/h9H,1,5-7H2,2-4H3
InChIKeyOYKVZHVZXFHKGU-UHFFFAOYSA-N
XLogP3.90
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,9-dimethyl-10-(2-methylprop-2-enyl)-3,5,7-trioxatricyclo[7.2.1.02,8]dodec-2(8)-ene-4,6-dione?
The IUPAC name of 1,9-dimethyl-10-(2-methylprop-2-enyl)-3,5,7-trioxatricyclo[7.2.1.02,8]dodec-2(8)-ene-4,6-dione (CID 88596977) is 1,9-dimethyl-10-(2-methylprop-2-enyl)-3,5,7-trioxatricyclo[7.2.1.02,8]dodec-2(8)-ene-4,6-dione.
What is the SMILES notation for 1,9-dimethyl-10-(2-methylprop-2-enyl)-3,5,7-trioxatricyclo[7.2.1.02,8]dodec-2(8)-ene-4,6-dione?
The canonical SMILES for 1,9-dimethyl-10-(2-methylprop-2-enyl)-3,5,7-trioxatricyclo[7.2.1.02,8]dodec-2(8)-ene-4,6-dione is C=C(C)CC1CC2(C)CC1(C)C1=C2OC(=O)OC(=O)O1.
What is the InChIKey of 1,9-dimethyl-10-(2-methylprop-2-enyl)-3,5,7-trioxatricyclo[7.2.1.02,8]dodec-2(8)-ene-4,6-dione?
The InChIKey is OYKVZHVZXFHKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5/c1-8(2)5-9-6-14(3)7-15(9,4)11-10(14)18-12(16)20-13(17)19-11/h9H,1,5-7H2,2-4H3.
What are the key properties of 1,9-dimethyl-10-(2-methylprop-2-enyl)-3,5,7-trioxatricyclo[7.2.1.02,8]dodec-2(8)-ene-4,6-dione?
1,9-dimethyl-10-(2-methylprop-2-enyl)-3,5,7-trioxatricyclo[7.2.1.02,8]dodec-2(8)-ene-4,6-dione has a molecular weight of 278.30 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-dimethyl-10-(2-methylprop-2-enyl)-3,5,7-trioxatricyclo[7.2.1.02,8]dodec-2(8)-ene-4,6-dione is sourced from PubChem (CID 88596977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).