(1R,2E,5R,7R,11R)-7,12,12-trimethyl-6-oxatricyclo[9.1.0.05,7]dodec-2-ene-3-carbaldehyde

C15H22O2 — CID 163056184

IUPAC(1R,2E,5R,7R,11R)-7,12,12-trimethyl-6-oxatricyclo[9.1.0.05,7]dodec-2-ene-3-carbaldehyde
SMILESCC1(C)[C@@H]2/C=C(/C=O)C[C@H]3O[C@]3(C)CCC[C@H]21
InChIInChI=1S/C15H22O2/c1-14(2)11-5-4-6-15(3)13(17-15)8-10(9-16)7-12(11)14/h7,9,11-13H,4-6,8H2,1-3H3/b10-7+/t11-,12-,13-,15-/m1/s1
InChIKeyFSJLFSAGQWYUAY-FGKXYBHWSA-N
MW234.34 g/mol
LogP3.12
Rot. Bonds1

About (1R,2E,5R,7R,11R)-7,12,12-trimethyl-6-oxatricyclo[9.1.0.05,7]dodec-2-ene-3-carbaldehyde

(1R,2E,5R,7R,11R)-7,12,12-trimethyl-6-oxatricyclo[9.1.0.05,7]dodec-2-ene-3-carbaldehyde (PubChem CID 163056184) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (1R,2E,5R,7R,11R)-7,12,12-trimethyl-6-oxatricyclo[9.1.0.05,7]dodec-2-ene-3-carbaldehyde.

Molecular Properties

Compound Name(1R,2E,5R,7R,11R)-7,12,12-trimethyl-6-oxatricyclo[9.1.0.05,7]dodec-2-ene-3-carbaldehyde
PubChem CID163056184
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(1R,2E,5R,7R,11R)-7,12,12-trimethyl-6-oxatricyclo[9.1.0.05,7]dodec-2-ene-3-carbaldehyde
SMILESCC1(C)[C@@H]2/C=C(/C=O)C[C@H]3O[C@]3(C)CCC[C@H]21
InChIInChI=1S/C15H22O2/c1-14(2)11-5-4-6-15(3)13(17-15)8-10(9-16)7-12(11)14/h7,9,11-13H,4-6,8H2,1-3H3/b10-7+/t11-,12-,13-,15-/m1/s1
InChIKeyFSJLFSAGQWYUAY-FGKXYBHWSA-N
XLogP3.12
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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,2E,5R,7R,11R)-7,12,12-trimethyl-6-oxatricyclo[9.1.0.05,7]dodec-2-ene-3-carbaldehyde?
The IUPAC name of (1R,2E,5R,7R,11R)-7,12,12-trimethyl-6-oxatricyclo[9.1.0.05,7]dodec-2-ene-3-carbaldehyde (CID 163056184) is (1R,2E,5R,7R,11R)-7,12,12-trimethyl-6-oxatricyclo[9.1.0.05,7]dodec-2-ene-3-carbaldehyde.
What is the SMILES notation for (1R,2E,5R,7R,11R)-7,12,12-trimethyl-6-oxatricyclo[9.1.0.05,7]dodec-2-ene-3-carbaldehyde?
The canonical SMILES for (1R,2E,5R,7R,11R)-7,12,12-trimethyl-6-oxatricyclo[9.1.0.05,7]dodec-2-ene-3-carbaldehyde is CC1(C)[C@@H]2/C=C(/C=O)C[C@H]3O[C@]3(C)CCC[C@H]21.
What is the InChIKey of (1R,2E,5R,7R,11R)-7,12,12-trimethyl-6-oxatricyclo[9.1.0.05,7]dodec-2-ene-3-carbaldehyde?
The InChIKey is FSJLFSAGQWYUAY-FGKXYBHWSA-N. The full InChI is InChI=1S/C15H22O2/c1-14(2)11-5-4-6-15(3)13(17-15)8-10(9-16)7-12(11)14/h7,9,11-13H,4-6,8H2,1-3H3/b10-7+/t11-,12-,13-,15-/m1/s1.
What are the key properties of (1R,2E,5R,7R,11R)-7,12,12-trimethyl-6-oxatricyclo[9.1.0.05,7]dodec-2-ene-3-carbaldehyde?
(1R,2E,5R,7R,11R)-7,12,12-trimethyl-6-oxatricyclo[9.1.0.05,7]dodec-2-ene-3-carbaldehyde has a molecular weight of 234.34 g/mol, XLogP of 3.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2E,5R,7R,11R)-7,12,12-trimethyl-6-oxatricyclo[9.1.0.05,7]dodec-2-ene-3-carbaldehyde is sourced from PubChem (CID 163056184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).