(1R,4R,6R,9E,11R)-9-(hydroperoxymethyl)-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene

C15H24O3 — CID 14606994

IUPAC(1R,4R,6R,9E,11R)-9-(hydroperoxymethyl)-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene
SMILESCC1(C)[C@@H]2/C=C(/COO)CC[C@H]3O[C@]3(C)CC[C@H]21
InChIInChI=1S/C15H24O3/c1-14(2)11-6-7-15(3)13(18-15)5-4-10(9-17-16)8-12(11)14/h8,11-13,16H,4-7,9H2,1-3H3/b10-8+/t11-,12-,13-,15-/m1/s1
InChIKeyWMKOXLOLBDIFPW-KDXTWHERSA-N
MW252.35 g/mol
LogP3.41
Rot. Bonds2

About (1R,4R,6R,9E,11R)-9-(hydroperoxymethyl)-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene

(1R,4R,6R,9E,11R)-9-(hydroperoxymethyl)-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene (PubChem CID 14606994) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (1R,4R,6R,9E,11R)-9-(hydroperoxymethyl)-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene.

Molecular Properties

Compound Name(1R,4R,6R,9E,11R)-9-(hydroperoxymethyl)-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene
PubChem CID14606994
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(1R,4R,6R,9E,11R)-9-(hydroperoxymethyl)-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene
SMILESCC1(C)[C@@H]2/C=C(/COO)CC[C@H]3O[C@]3(C)CC[C@H]21
InChIInChI=1S/C15H24O3/c1-14(2)11-6-7-15(3)13(18-15)5-4-10(9-17-16)8-12(11)14/h8,11-13,16H,4-7,9H2,1-3H3/b10-8+/t11-,12-,13-,15-/m1/s1
InChIKeyWMKOXLOLBDIFPW-KDXTWHERSA-N
XLogP3.41
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,6R,9E,11R)-9-(hydroperoxymethyl)-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene?
The IUPAC name of (1R,4R,6R,9E,11R)-9-(hydroperoxymethyl)-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene (CID 14606994) is (1R,4R,6R,9E,11R)-9-(hydroperoxymethyl)-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene.
What is the SMILES notation for (1R,4R,6R,9E,11R)-9-(hydroperoxymethyl)-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene?
The canonical SMILES for (1R,4R,6R,9E,11R)-9-(hydroperoxymethyl)-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene is CC1(C)[C@@H]2/C=C(/COO)CC[C@H]3O[C@]3(C)CC[C@H]21.
What is the InChIKey of (1R,4R,6R,9E,11R)-9-(hydroperoxymethyl)-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene?
The InChIKey is WMKOXLOLBDIFPW-KDXTWHERSA-N. The full InChI is InChI=1S/C15H24O3/c1-14(2)11-6-7-15(3)13(18-15)5-4-10(9-17-16)8-12(11)14/h8,11-13,16H,4-7,9H2,1-3H3/b10-8+/t11-,12-,13-,15-/m1/s1.
What are the key properties of (1R,4R,6R,9E,11R)-9-(hydroperoxymethyl)-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene?
(1R,4R,6R,9E,11R)-9-(hydroperoxymethyl)-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene has a molecular weight of 252.35 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,6R,9E,11R)-9-(hydroperoxymethyl)-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene is sourced from PubChem (CID 14606994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).