(1S,2S,6S,8R)-11-ethyl-8-methyl-3-methylidene-5-oxatricyclo[6.3.1.02,6]dodec-10-ene-4,9,12-trione

C15H16O4 — CID 122191598

IUPAC(1S,2S,6S,8R)-11-ethyl-8-methyl-3-methylidene-5-oxatricyclo[6.3.1.02,6]dodec-10-ene-4,9,12-trione
SMILESC=C1C(=O)O[C@H]2C[C@]3(C)C(=O)C=C(CC)[C@@H](C3=O)[C@@H]12
InChIInChI=1S/C15H16O4/c1-4-8-5-10(16)15(3)6-9-11(12(8)13(15)17)7(2)14(18)19-9/h5,9,11-12H,2,4,6H2,1,3H3/t9-,11-,12+,15+/m0/s1
InChIKeyUYIYIVJAMXPCGU-APAOZMKASA-N
MW260.29 g/mol
LogP1.60
Rot. Bonds1

About (1S,2S,6S,8R)-11-ethyl-8-methyl-3-methylidene-5-oxatricyclo[6.3.1.02,6]dodec-10-ene-4,9,12-trione

(1S,2S,6S,8R)-11-ethyl-8-methyl-3-methylidene-5-oxatricyclo[6.3.1.02,6]dodec-10-ene-4,9,12-trione (PubChem CID 122191598) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is (1S,2S,6S,8R)-11-ethyl-8-methyl-3-methylidene-5-oxatricyclo[6.3.1.02,6]dodec-10-ene-4,9,12-trione.

Molecular Properties

Compound Name(1S,2S,6S,8R)-11-ethyl-8-methyl-3-methylidene-5-oxatricyclo[6.3.1.02,6]dodec-10-ene-4,9,12-trione
PubChem CID122191598
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name(1S,2S,6S,8R)-11-ethyl-8-methyl-3-methylidene-5-oxatricyclo[6.3.1.02,6]dodec-10-ene-4,9,12-trione
SMILESC=C1C(=O)O[C@H]2C[C@]3(C)C(=O)C=C(CC)[C@@H](C3=O)[C@@H]12
InChIInChI=1S/C15H16O4/c1-4-8-5-10(16)15(3)6-9-11(12(8)13(15)17)7(2)14(18)19-9/h5,9,11-12H,2,4,6H2,1,3H3/t9-,11-,12+,15+/m0/s1
InChIKeyUYIYIVJAMXPCGU-APAOZMKASA-N
XLogP1.60
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,8R)-11-ethyl-8-methyl-3-methylidene-5-oxatricyclo[6.3.1.02,6]dodec-10-ene-4,9,12-trione?
The IUPAC name of (1S,2S,6S,8R)-11-ethyl-8-methyl-3-methylidene-5-oxatricyclo[6.3.1.02,6]dodec-10-ene-4,9,12-trione (CID 122191598) is (1S,2S,6S,8R)-11-ethyl-8-methyl-3-methylidene-5-oxatricyclo[6.3.1.02,6]dodec-10-ene-4,9,12-trione.
What is the SMILES notation for (1S,2S,6S,8R)-11-ethyl-8-methyl-3-methylidene-5-oxatricyclo[6.3.1.02,6]dodec-10-ene-4,9,12-trione?
The canonical SMILES for (1S,2S,6S,8R)-11-ethyl-8-methyl-3-methylidene-5-oxatricyclo[6.3.1.02,6]dodec-10-ene-4,9,12-trione is C=C1C(=O)O[C@H]2C[C@]3(C)C(=O)C=C(CC)[C@@H](C3=O)[C@@H]12.
What is the InChIKey of (1S,2S,6S,8R)-11-ethyl-8-methyl-3-methylidene-5-oxatricyclo[6.3.1.02,6]dodec-10-ene-4,9,12-trione?
The InChIKey is UYIYIVJAMXPCGU-APAOZMKASA-N. The full InChI is InChI=1S/C15H16O4/c1-4-8-5-10(16)15(3)6-9-11(12(8)13(15)17)7(2)14(18)19-9/h5,9,11-12H,2,4,6H2,1,3H3/t9-,11-,12+,15+/m0/s1.
What are the key properties of (1S,2S,6S,8R)-11-ethyl-8-methyl-3-methylidene-5-oxatricyclo[6.3.1.02,6]dodec-10-ene-4,9,12-trione?
(1S,2S,6S,8R)-11-ethyl-8-methyl-3-methylidene-5-oxatricyclo[6.3.1.02,6]dodec-10-ene-4,9,12-trione has a molecular weight of 260.29 g/mol, XLogP of 1.60, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,8R)-11-ethyl-8-methyl-3-methylidene-5-oxatricyclo[6.3.1.02,6]dodec-10-ene-4,9,12-trione is sourced from PubChem (CID 122191598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).