(2R,6S)-3,3,11,11-tetramethyl-7-oxatricyclo[7.3.0.02,6]dodec-1(9)-ene-4,8,10-trione

C15H18O4 — CID 139586293

IUPAC(2R,6S)-3,3,11,11-tetramethyl-7-oxatricyclo[7.3.0.02,6]dodec-1(9)-ene-4,8,10-trione
SMILESCC1(C)CC2=C(C(=O)O[C@H]3CC(=O)C(C)(C)[C@@H]23)C1=O
InChIInChI=1S/C15H18O4/c1-14(2)6-7-10(12(14)17)13(18)19-8-5-9(16)15(3,4)11(7)8/h8,11H,5-6H2,1-4H3/t8-,11-/m0/s1
InChIKeyYPJVNNBPZVIFLM-KWQFWETISA-N
MW262.30 g/mol
LogP1.82
Rot. Bonds

About (2R,6S)-3,3,11,11-tetramethyl-7-oxatricyclo[7.3.0.02,6]dodec-1(9)-ene-4,8,10-trione

(2R,6S)-3,3,11,11-tetramethyl-7-oxatricyclo[7.3.0.02,6]dodec-1(9)-ene-4,8,10-trione (PubChem CID 139586293) has the molecular formula C15H18O4 and a molecular weight of 262.30 g/mol. Its IUPAC name is (2R,6S)-3,3,11,11-tetramethyl-7-oxatricyclo[7.3.0.02,6]dodec-1(9)-ene-4,8,10-trione.

Molecular Properties

Compound Name(2R,6S)-3,3,11,11-tetramethyl-7-oxatricyclo[7.3.0.02,6]dodec-1(9)-ene-4,8,10-trione
PubChem CID139586293
Molecular FormulaC15H18O4
Molecular Weight262.30 g/mol
Exact Mass262.12
IUPAC Name(2R,6S)-3,3,11,11-tetramethyl-7-oxatricyclo[7.3.0.02,6]dodec-1(9)-ene-4,8,10-trione
SMILESCC1(C)CC2=C(C(=O)O[C@H]3CC(=O)C(C)(C)[C@@H]23)C1=O
InChIInChI=1S/C15H18O4/c1-14(2)6-7-10(12(14)17)13(18)19-8-5-9(16)15(3,4)11(7)8/h8,11H,5-6H2,1-4H3/t8-,11-/m0/s1
InChIKeyYPJVNNBPZVIFLM-KWQFWETISA-N
XLogP1.82
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,6S)-3,3,11,11-tetramethyl-7-oxatricyclo[7.3.0.02,6]dodec-1(9)-ene-4,8,10-trione?
The IUPAC name of (2R,6S)-3,3,11,11-tetramethyl-7-oxatricyclo[7.3.0.02,6]dodec-1(9)-ene-4,8,10-trione (CID 139586293) is (2R,6S)-3,3,11,11-tetramethyl-7-oxatricyclo[7.3.0.02,6]dodec-1(9)-ene-4,8,10-trione.
What is the SMILES notation for (2R,6S)-3,3,11,11-tetramethyl-7-oxatricyclo[7.3.0.02,6]dodec-1(9)-ene-4,8,10-trione?
The canonical SMILES for (2R,6S)-3,3,11,11-tetramethyl-7-oxatricyclo[7.3.0.02,6]dodec-1(9)-ene-4,8,10-trione is CC1(C)CC2=C(C(=O)O[C@H]3CC(=O)C(C)(C)[C@@H]23)C1=O.
What is the InChIKey of (2R,6S)-3,3,11,11-tetramethyl-7-oxatricyclo[7.3.0.02,6]dodec-1(9)-ene-4,8,10-trione?
The InChIKey is YPJVNNBPZVIFLM-KWQFWETISA-N. The full InChI is InChI=1S/C15H18O4/c1-14(2)6-7-10(12(14)17)13(18)19-8-5-9(16)15(3,4)11(7)8/h8,11H,5-6H2,1-4H3/t8-,11-/m0/s1.
What are the key properties of (2R,6S)-3,3,11,11-tetramethyl-7-oxatricyclo[7.3.0.02,6]dodec-1(9)-ene-4,8,10-trione?
(2R,6S)-3,3,11,11-tetramethyl-7-oxatricyclo[7.3.0.02,6]dodec-1(9)-ene-4,8,10-trione has a molecular weight of 262.30 g/mol, XLogP of 1.82, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-3,3,11,11-tetramethyl-7-oxatricyclo[7.3.0.02,6]dodec-1(9)-ene-4,8,10-trione is sourced from PubChem (CID 139586293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).