3-methoxy-3-(4-methylsulfonylphenyl)-1,2-dioxaspiro[5.6]dodec-4-ene

C18H24O5S — CID 10405764

IUPAC3-methoxy-3-(4-methylsulfonylphenyl)-1,2-dioxaspiro[5.6]dodec-4-ene
SMILESCOC1(c2ccc(S(C)(=O)=O)cc2)C=CC2(CCCCCC2)OO1
InChIInChI=1S/C18H24O5S/c1-21-18(15-7-9-16(10-8-15)24(2,19)20)14-13-17(22-23-18)11-5-3-4-6-12-17/h7-10,13-14H,3-6,11-12H2,1-2H3
InChIKeySODDKVRRHAFVRO-UHFFFAOYSA-N
MW352.45 g/mol
LogP3.50
Rot. Bonds3

About 3-methoxy-3-(4-methylsulfonylphenyl)-1,2-dioxaspiro[5.6]dodec-4-ene

3-methoxy-3-(4-methylsulfonylphenyl)-1,2-dioxaspiro[5.6]dodec-4-ene (PubChem CID 10405764) has the molecular formula C18H24O5S and a molecular weight of 352.45 g/mol. Its IUPAC name is 3-methoxy-3-(4-methylsulfonylphenyl)-1,2-dioxaspiro[5.6]dodec-4-ene.

Molecular Properties

Compound Name3-methoxy-3-(4-methylsulfonylphenyl)-1,2-dioxaspiro[5.6]dodec-4-ene
PubChem CID10405764
Molecular FormulaC18H24O5S
Molecular Weight352.45 g/mol
Exact Mass352.13
IUPAC Name3-methoxy-3-(4-methylsulfonylphenyl)-1,2-dioxaspiro[5.6]dodec-4-ene
SMILESCOC1(c2ccc(S(C)(=O)=O)cc2)C=CC2(CCCCCC2)OO1
InChIInChI=1S/C18H24O5S/c1-21-18(15-7-9-16(10-8-15)24(2,19)20)14-13-17(22-23-18)11-5-3-4-6-12-17/h7-10,13-14H,3-6,11-12H2,1-2H3
InChIKeySODDKVRRHAFVRO-UHFFFAOYSA-N
XLogP3.50
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-3-(4-methylsulfonylphenyl)-1,2-dioxaspiro[5.6]dodec-4-ene?
The IUPAC name of 3-methoxy-3-(4-methylsulfonylphenyl)-1,2-dioxaspiro[5.6]dodec-4-ene (CID 10405764) is 3-methoxy-3-(4-methylsulfonylphenyl)-1,2-dioxaspiro[5.6]dodec-4-ene.
What is the SMILES notation for 3-methoxy-3-(4-methylsulfonylphenyl)-1,2-dioxaspiro[5.6]dodec-4-ene?
The canonical SMILES for 3-methoxy-3-(4-methylsulfonylphenyl)-1,2-dioxaspiro[5.6]dodec-4-ene is COC1(c2ccc(S(C)(=O)=O)cc2)C=CC2(CCCCCC2)OO1.
What is the InChIKey of 3-methoxy-3-(4-methylsulfonylphenyl)-1,2-dioxaspiro[5.6]dodec-4-ene?
The InChIKey is SODDKVRRHAFVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O5S/c1-21-18(15-7-9-16(10-8-15)24(2,19)20)14-13-17(22-23-18)11-5-3-4-6-12-17/h7-10,13-14H,3-6,11-12H2,1-2H3.
What are the key properties of 3-methoxy-3-(4-methylsulfonylphenyl)-1,2-dioxaspiro[5.6]dodec-4-ene?
3-methoxy-3-(4-methylsulfonylphenyl)-1,2-dioxaspiro[5.6]dodec-4-ene has a molecular weight of 352.45 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-3-(4-methylsulfonylphenyl)-1,2-dioxaspiro[5.6]dodec-4-ene is sourced from PubChem (CID 10405764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).