methyl (1S,4R,8S,9S)-10,12-dioxotricyclo[6.2.2.04,9]dodec-5-ene-9-carboxylate

C14H16O4 — CID 102356416

IUPACmethyl (1S,4R,8S,9S)-10,12-dioxotricyclo[6.2.2.04,9]dodec-5-ene-9-carboxylate
SMILESCOC(=O)[C@@]12C(=O)[C@H]3CC[C@@H]1C=CC[C@@H]2C(=O)C3
InChIInChI=1S/C14H16O4/c1-18-13(17)14-9-3-2-4-10(14)11(15)7-8(5-6-9)12(14)16/h2-3,8-10H,4-7H2,1H3/t8-,9-,10+,14-/m0/s1
InChIKeyGFDREUJAMGEAOH-RZGXBDKHSA-N
MW248.28 g/mol
LogP1.29
Rot. Bonds1

About methyl (1S,4R,8S,9S)-10,12-dioxotricyclo[6.2.2.04,9]dodec-5-ene-9-carboxylate

methyl (1S,4R,8S,9S)-10,12-dioxotricyclo[6.2.2.04,9]dodec-5-ene-9-carboxylate (PubChem CID 102356416) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is methyl (1S,4R,8S,9S)-10,12-dioxotricyclo[6.2.2.04,9]dodec-5-ene-9-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4R,8S,9S)-10,12-dioxotricyclo[6.2.2.04,9]dodec-5-ene-9-carboxylate
PubChem CID102356416
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Namemethyl (1S,4R,8S,9S)-10,12-dioxotricyclo[6.2.2.04,9]dodec-5-ene-9-carboxylate
SMILESCOC(=O)[C@@]12C(=O)[C@H]3CC[C@@H]1C=CC[C@@H]2C(=O)C3
InChIInChI=1S/C14H16O4/c1-18-13(17)14-9-3-2-4-10(14)11(15)7-8(5-6-9)12(14)16/h2-3,8-10H,4-7H2,1H3/t8-,9-,10+,14-/m0/s1
InChIKeyGFDREUJAMGEAOH-RZGXBDKHSA-N
XLogP1.29
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl (1S,4R,8S,9S)-10,12-dioxotricyclo[6.2.2.04,9]dodec-5-ene-9-carboxylate?
The IUPAC name of methyl (1S,4R,8S,9S)-10,12-dioxotricyclo[6.2.2.04,9]dodec-5-ene-9-carboxylate (CID 102356416) is methyl (1S,4R,8S,9S)-10,12-dioxotricyclo[6.2.2.04,9]dodec-5-ene-9-carboxylate.
What is the SMILES notation for methyl (1S,4R,8S,9S)-10,12-dioxotricyclo[6.2.2.04,9]dodec-5-ene-9-carboxylate?
The canonical SMILES for methyl (1S,4R,8S,9S)-10,12-dioxotricyclo[6.2.2.04,9]dodec-5-ene-9-carboxylate is COC(=O)[C@@]12C(=O)[C@H]3CC[C@@H]1C=CC[C@@H]2C(=O)C3.
What is the InChIKey of methyl (1S,4R,8S,9S)-10,12-dioxotricyclo[6.2.2.04,9]dodec-5-ene-9-carboxylate?
The InChIKey is GFDREUJAMGEAOH-RZGXBDKHSA-N. The full InChI is InChI=1S/C14H16O4/c1-18-13(17)14-9-3-2-4-10(14)11(15)7-8(5-6-9)12(14)16/h2-3,8-10H,4-7H2,1H3/t8-,9-,10+,14-/m0/s1.
What are the key properties of methyl (1S,4R,8S,9S)-10,12-dioxotricyclo[6.2.2.04,9]dodec-5-ene-9-carboxylate?
methyl (1S,4R,8S,9S)-10,12-dioxotricyclo[6.2.2.04,9]dodec-5-ene-9-carboxylate has a molecular weight of 248.28 g/mol, XLogP of 1.29, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4R,8S,9S)-10,12-dioxotricyclo[6.2.2.04,9]dodec-5-ene-9-carboxylate is sourced from PubChem (CID 102356416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).