3-methoxy-3-phenyl-1,2-dioxaspiro[5.6]dodec-4-ene

C17H22O3 — CID 10754802

IUPAC3-methoxy-3-phenyl-1,2-dioxaspiro[5.6]dodec-4-ene
SMILESCOC1(c2ccccc2)C=CC2(CCCCCC2)OO1
InChIInChI=1S/C17H22O3/c1-18-17(15-9-5-4-6-10-15)14-13-16(19-20-17)11-7-2-3-8-12-16/h4-6,9-10,13-14H,2-3,7-8,11-12H2,1H3
InChIKeyPICBSKIARMMKNB-UHFFFAOYSA-N
MW274.36 g/mol
LogP4.10
Rot. Bonds2

About 3-methoxy-3-phenyl-1,2-dioxaspiro[5.6]dodec-4-ene

3-methoxy-3-phenyl-1,2-dioxaspiro[5.6]dodec-4-ene (PubChem CID 10754802) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-methoxy-3-phenyl-1,2-dioxaspiro[5.6]dodec-4-ene.

Molecular Properties

Compound Name3-methoxy-3-phenyl-1,2-dioxaspiro[5.6]dodec-4-ene
PubChem CID10754802
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name3-methoxy-3-phenyl-1,2-dioxaspiro[5.6]dodec-4-ene
SMILESCOC1(c2ccccc2)C=CC2(CCCCCC2)OO1
InChIInChI=1S/C17H22O3/c1-18-17(15-9-5-4-6-10-15)14-13-16(19-20-17)11-7-2-3-8-12-16/h4-6,9-10,13-14H,2-3,7-8,11-12H2,1H3
InChIKeyPICBSKIARMMKNB-UHFFFAOYSA-N
XLogP4.10
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-phenyl-1,2-dioxaspiro[5.6]dodec-4-ene?
The IUPAC name of 3-methoxy-3-phenyl-1,2-dioxaspiro[5.6]dodec-4-ene (CID 10754802) is 3-methoxy-3-phenyl-1,2-dioxaspiro[5.6]dodec-4-ene.
What is the SMILES notation for 3-methoxy-3-phenyl-1,2-dioxaspiro[5.6]dodec-4-ene?
The canonical SMILES for 3-methoxy-3-phenyl-1,2-dioxaspiro[5.6]dodec-4-ene is COC1(c2ccccc2)C=CC2(CCCCCC2)OO1.
What is the InChIKey of 3-methoxy-3-phenyl-1,2-dioxaspiro[5.6]dodec-4-ene?
The InChIKey is PICBSKIARMMKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3/c1-18-17(15-9-5-4-6-10-15)14-13-16(19-20-17)11-7-2-3-8-12-16/h4-6,9-10,13-14H,2-3,7-8,11-12H2,1H3.
What are the key properties of 3-methoxy-3-phenyl-1,2-dioxaspiro[5.6]dodec-4-ene?
3-methoxy-3-phenyl-1,2-dioxaspiro[5.6]dodec-4-ene has a molecular weight of 274.36 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-3-phenyl-1,2-dioxaspiro[5.6]dodec-4-ene is sourced from PubChem (CID 10754802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).