3-methyl-4-oxa-5lambda6-thiatricyclo[6.2.2.01,6]dodec-9-ene 5,5-dioxide

C11H16O3S — CID 15148985

IUPAC3-methyl-4-oxa-5lambda6-thiatricyclo[6.2.2.01,6]dodec-9-ene 5,5-dioxide
SMILESCC1CC23C=CC(CC2)CC3S(=O)(=O)O1
InChIInChI=1S/C11H16O3S/c1-8-7-11-4-2-9(3-5-11)6-10(11)15(12,13)14-8/h2,4,8-10H,3,5-7H2,1H3
InChIKeyQANLUPOVWUQPAX-UHFFFAOYSA-N
MW228.31 g/mol
LogP1.85
Rot. Bonds

About 3-methyl-4-oxa-5lambda6-thiatricyclo[6.2.2.01,6]dodec-9-ene 5,5-dioxide

3-methyl-4-oxa-5lambda6-thiatricyclo[6.2.2.01,6]dodec-9-ene 5,5-dioxide (PubChem CID 15148985) has the molecular formula C11H16O3S and a molecular weight of 228.31 g/mol. Its IUPAC name is 3-methyl-4-oxa-5lambda6-thiatricyclo[6.2.2.01,6]dodec-9-ene 5,5-dioxide.

Molecular Properties

Compound Name3-methyl-4-oxa-5lambda6-thiatricyclo[6.2.2.01,6]dodec-9-ene 5,5-dioxide
PubChem CID15148985
Molecular FormulaC11H16O3S
Molecular Weight228.31 g/mol
Exact Mass228.08
IUPAC Name3-methyl-4-oxa-5lambda6-thiatricyclo[6.2.2.01,6]dodec-9-ene 5,5-dioxide
SMILESCC1CC23C=CC(CC2)CC3S(=O)(=O)O1
InChIInChI=1S/C11H16O3S/c1-8-7-11-4-2-9(3-5-11)6-10(11)15(12,13)14-8/h2,4,8-10H,3,5-7H2,1H3
InChIKeyQANLUPOVWUQPAX-UHFFFAOYSA-N
XLogP1.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-oxa-5lambda6-thiatricyclo[6.2.2.01,6]dodec-9-ene 5,5-dioxide?
The IUPAC name of 3-methyl-4-oxa-5lambda6-thiatricyclo[6.2.2.01,6]dodec-9-ene 5,5-dioxide (CID 15148985) is 3-methyl-4-oxa-5lambda6-thiatricyclo[6.2.2.01,6]dodec-9-ene 5,5-dioxide.
What is the SMILES notation for 3-methyl-4-oxa-5lambda6-thiatricyclo[6.2.2.01,6]dodec-9-ene 5,5-dioxide?
The canonical SMILES for 3-methyl-4-oxa-5lambda6-thiatricyclo[6.2.2.01,6]dodec-9-ene 5,5-dioxide is CC1CC23C=CC(CC2)CC3S(=O)(=O)O1.
What is the InChIKey of 3-methyl-4-oxa-5lambda6-thiatricyclo[6.2.2.01,6]dodec-9-ene 5,5-dioxide?
The InChIKey is QANLUPOVWUQPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3S/c1-8-7-11-4-2-9(3-5-11)6-10(11)15(12,13)14-8/h2,4,8-10H,3,5-7H2,1H3.
What are the key properties of 3-methyl-4-oxa-5lambda6-thiatricyclo[6.2.2.01,6]dodec-9-ene 5,5-dioxide?
3-methyl-4-oxa-5lambda6-thiatricyclo[6.2.2.01,6]dodec-9-ene 5,5-dioxide has a molecular weight of 228.31 g/mol, XLogP of 1.85, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-oxa-5lambda6-thiatricyclo[6.2.2.01,6]dodec-9-ene 5,5-dioxide is sourced from PubChem (CID 15148985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).