2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-ol

C15H22O4 — CID 534490

IUPAC2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-ol
SMILESCC1=CC2OC3C(O)CC(C)(C2(CO)CC1)C31CO1
InChIInChI=1S/C15H22O4/c1-9-3-4-14(7-16)11(5-9)19-12-10(17)6-13(14,2)15(12)8-18-15/h5,10-12,16-17H,3-4,6-8H2,1-2H3
InChIKeyNBRKAFIHDFEBCP-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.01
Rot. Bonds1

About 2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-ol

2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-ol (PubChem CID 534490) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-ol.

Molecular Properties

Compound Name2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-ol
PubChem CID534490
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-ol
SMILESCC1=CC2OC3C(O)CC(C)(C2(CO)CC1)C31CO1
InChIInChI=1S/C15H22O4/c1-9-3-4-14(7-16)11(5-9)19-12-10(17)6-13(14,2)15(12)8-18-15/h5,10-12,16-17H,3-4,6-8H2,1-2H3
InChIKeyNBRKAFIHDFEBCP-UHFFFAOYSA-N
XLogP1.01
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-ol?
The IUPAC name of 2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-ol (CID 534490) is 2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-ol.
What is the SMILES notation for 2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-ol?
The canonical SMILES for 2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-ol is CC1=CC2OC3C(O)CC(C)(C2(CO)CC1)C31CO1.
What is the InChIKey of 2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-ol?
The InChIKey is NBRKAFIHDFEBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-9-3-4-14(7-16)11(5-9)19-12-10(17)6-13(14,2)15(12)8-18-15/h5,10-12,16-17H,3-4,6-8H2,1-2H3.
What are the key properties of 2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-ol?
2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-ol has a molecular weight of 266.34 g/mol, XLogP of 1.01, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-ol is sourced from PubChem (CID 534490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).