(1S,4S,5S,6R,9S,10S,11S)-3-oxo-2-oxatetracyclo[7.2.1.04,11.06,10]dodec-7-ene-5-carboxylic acid

C12H12O4 — CID 90482334

IUPAC(1S,4S,5S,6R,9S,10S,11S)-3-oxo-2-oxatetracyclo[7.2.1.04,11.06,10]dodec-7-ene-5-carboxylic acid
SMILESO=C1O[C@H]2C[C@H]3C=C[C@H]4[C@H](C(=O)O)[C@@H]1[C@@H]2[C@H]43
InChIInChI=1S/C12H12O4/c13-11(14)8-5-2-1-4-3-6-9(7(4)5)10(8)12(15)16-6/h1-2,4-10H,3H2,(H,13,14)/t4-,5-,6+,7+,8+,9+,10-/m1/s1
InChIKeyAMYYBIVBXBNUBS-AQMWJAJYSA-N
MW220.22 g/mol
LogP0.68
Rot. Bonds1

About (1S,4S,5S,6R,9S,10S,11S)-3-oxo-2-oxatetracyclo[7.2.1.04,11.06,10]dodec-7-ene-5-carboxylic acid

(1S,4S,5S,6R,9S,10S,11S)-3-oxo-2-oxatetracyclo[7.2.1.04,11.06,10]dodec-7-ene-5-carboxylic acid (PubChem CID 90482334) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is (1S,4S,5S,6R,9S,10S,11S)-3-oxo-2-oxatetracyclo[7.2.1.04,11.06,10]dodec-7-ene-5-carboxylic acid.

Molecular Properties

Compound Name(1S,4S,5S,6R,9S,10S,11S)-3-oxo-2-oxatetracyclo[7.2.1.04,11.06,10]dodec-7-ene-5-carboxylic acid
PubChem CID90482334
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name(1S,4S,5S,6R,9S,10S,11S)-3-oxo-2-oxatetracyclo[7.2.1.04,11.06,10]dodec-7-ene-5-carboxylic acid
SMILESO=C1O[C@H]2C[C@H]3C=C[C@H]4[C@H](C(=O)O)[C@@H]1[C@@H]2[C@H]43
InChIInChI=1S/C12H12O4/c13-11(14)8-5-2-1-4-3-6-9(7(4)5)10(8)12(15)16-6/h1-2,4-10H,3H2,(H,13,14)/t4-,5-,6+,7+,8+,9+,10-/m1/s1
InChIKeyAMYYBIVBXBNUBS-AQMWJAJYSA-N
XLogP0.68
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5S,6R,9S,10S,11S)-3-oxo-2-oxatetracyclo[7.2.1.04,11.06,10]dodec-7-ene-5-carboxylic acid?
The IUPAC name of (1S,4S,5S,6R,9S,10S,11S)-3-oxo-2-oxatetracyclo[7.2.1.04,11.06,10]dodec-7-ene-5-carboxylic acid (CID 90482334) is (1S,4S,5S,6R,9S,10S,11S)-3-oxo-2-oxatetracyclo[7.2.1.04,11.06,10]dodec-7-ene-5-carboxylic acid.
What is the SMILES notation for (1S,4S,5S,6R,9S,10S,11S)-3-oxo-2-oxatetracyclo[7.2.1.04,11.06,10]dodec-7-ene-5-carboxylic acid?
The canonical SMILES for (1S,4S,5S,6R,9S,10S,11S)-3-oxo-2-oxatetracyclo[7.2.1.04,11.06,10]dodec-7-ene-5-carboxylic acid is O=C1O[C@H]2C[C@H]3C=C[C@H]4[C@H](C(=O)O)[C@@H]1[C@@H]2[C@H]43.
What is the InChIKey of (1S,4S,5S,6R,9S,10S,11S)-3-oxo-2-oxatetracyclo[7.2.1.04,11.06,10]dodec-7-ene-5-carboxylic acid?
The InChIKey is AMYYBIVBXBNUBS-AQMWJAJYSA-N. The full InChI is InChI=1S/C12H12O4/c13-11(14)8-5-2-1-4-3-6-9(7(4)5)10(8)12(15)16-6/h1-2,4-10H,3H2,(H,13,14)/t4-,5-,6+,7+,8+,9+,10-/m1/s1.
What are the key properties of (1S,4S,5S,6R,9S,10S,11S)-3-oxo-2-oxatetracyclo[7.2.1.04,11.06,10]dodec-7-ene-5-carboxylic acid?
(1S,4S,5S,6R,9S,10S,11S)-3-oxo-2-oxatetracyclo[7.2.1.04,11.06,10]dodec-7-ene-5-carboxylic acid has a molecular weight of 220.22 g/mol, XLogP of 0.68, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5S,6R,9S,10S,11S)-3-oxo-2-oxatetracyclo[7.2.1.04,11.06,10]dodec-7-ene-5-carboxylic acid is sourced from PubChem (CID 90482334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).