(1S,2R,6S,7S,8R,10S)-4-oxatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

C11H10O3 — CID 124604678

IUPAC(1S,2R,6S,7S,8R,10S)-4-oxatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESO=C1OC(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@@H]34)[C@@H]12
InChIInChI=1S/C11H10O3/c12-10-8-4-1-2-5(7-3-6(4)7)9(8)11(13)14-10/h1-2,4-9H,3H2/t4-,5-,6-,7+,8-,9+/m0/s1
InChIKeyQMLYJZNAGFCCGP-JQVLLDJOSA-N
MW190.20 g/mol
LogP0.75
Rot. Bonds

About (1S,2R,6S,7S,8R,10S)-4-oxatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

(1S,2R,6S,7S,8R,10S)-4-oxatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 124604678) has the molecular formula C11H10O3 and a molecular weight of 190.20 g/mol. Its IUPAC name is (1S,2R,6S,7S,8R,10S)-4-oxatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6S,7S,8R,10S)-4-oxatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
PubChem CID124604678
Molecular FormulaC11H10O3
Molecular Weight190.20 g/mol
Exact Mass190.06
IUPAC Name(1S,2R,6S,7S,8R,10S)-4-oxatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESO=C1OC(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@@H]34)[C@@H]12
InChIInChI=1S/C11H10O3/c12-10-8-4-1-2-5(7-3-6(4)7)9(8)11(13)14-10/h1-2,4-9H,3H2/t4-,5-,6-,7+,8-,9+/m0/s1
InChIKeyQMLYJZNAGFCCGP-JQVLLDJOSA-N
XLogP0.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 50.75
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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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7S,8R,10S)-4-oxatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The IUPAC name of (1S,2R,6S,7S,8R,10S)-4-oxatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 124604678) is (1S,2R,6S,7S,8R,10S)-4-oxatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.
What is the SMILES notation for (1S,2R,6S,7S,8R,10S)-4-oxatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The canonical SMILES for (1S,2R,6S,7S,8R,10S)-4-oxatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is O=C1OC(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@@H]34)[C@@H]12.
What is the InChIKey of (1S,2R,6S,7S,8R,10S)-4-oxatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The InChIKey is QMLYJZNAGFCCGP-JQVLLDJOSA-N. The full InChI is InChI=1S/C11H10O3/c12-10-8-4-1-2-5(7-3-6(4)7)9(8)11(13)14-10/h1-2,4-9H,3H2/t4-,5-,6-,7+,8-,9+/m0/s1.
What are the key properties of (1S,2R,6S,7S,8R,10S)-4-oxatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
(1S,2R,6S,7S,8R,10S)-4-oxatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 190.20 g/mol, XLogP of 0.75, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7S,8R,10S)-4-oxatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 124604678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).