spiro[11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9,4'-oxolane]-2'-one

C13H14O4 — CID 20789709

IUPACspiro[11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9,4'-oxolane]-2'-one
SMILESO=C1CC2(CO1)CC1OC2C2C3C=CC(O3)C12
InChIInChI=1S/C13H14O4/c14-9-4-13(5-15-9)3-8-10-6-1-2-7(16-6)11(10)12(13)17-8/h1-2,6-8,10-12H,3-5H2
InChIKeySJZHPULFKKNTBZ-UHFFFAOYSA-N
MW234.25 g/mol
LogP0.66
Rot. Bonds

About spiro[11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9,4'-oxolane]-2'-one

spiro[11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9,4'-oxolane]-2'-one (PubChem CID 20789709) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is spiro[11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9,4'-oxolane]-2'-one.

Molecular Properties

Compound Namespiro[11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9,4'-oxolane]-2'-one
PubChem CID20789709
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Namespiro[11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9,4'-oxolane]-2'-one
SMILESO=C1CC2(CO1)CC1OC2C2C3C=CC(O3)C12
InChIInChI=1S/C13H14O4/c14-9-4-13(5-15-9)3-8-10-6-1-2-7(16-6)11(10)12(13)17-8/h1-2,6-8,10-12H,3-5H2
InChIKeySJZHPULFKKNTBZ-UHFFFAOYSA-N
XLogP0.66
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 spiro[11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9,4'-oxolane]-2'-one?
The IUPAC name of spiro[11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9,4'-oxolane]-2'-one (CID 20789709) is spiro[11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9,4'-oxolane]-2'-one.
What is the SMILES notation for spiro[11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9,4'-oxolane]-2'-one?
The canonical SMILES for spiro[11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9,4'-oxolane]-2'-one is O=C1CC2(CO1)CC1OC2C2C3C=CC(O3)C12.
What is the InChIKey of spiro[11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9,4'-oxolane]-2'-one?
The InChIKey is SJZHPULFKKNTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c14-9-4-13(5-15-9)3-8-10-6-1-2-7(16-6)11(10)12(13)17-8/h1-2,6-8,10-12H,3-5H2.
What are the key properties of spiro[11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9,4'-oxolane]-2'-one?
spiro[11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9,4'-oxolane]-2'-one has a molecular weight of 234.25 g/mol, XLogP of 0.66, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9,4'-oxolane]-2'-one is sourced from PubChem (CID 20789709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).