[(1R,4S,6R,9E,11S)-9-formyl-12,12-dimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-en-4-yl]methyl acetate

C17H24O4 — CID 46939890

IUPAC[(1R,4S,6R,9E,11S)-9-formyl-12,12-dimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-en-4-yl]methyl acetate
SMILESCC(=O)OC[C@@]12CC[C@@H]3[C@H](/C=C(/C=O)CC[C@H]1O2)C3(C)C
InChIInChI=1S/C17H24O4/c1-11(19)20-10-17-7-6-13-14(16(13,2)3)8-12(9-18)4-5-15(17)21-17/h8-9,13-15H,4-7,10H2,1-3H3/b12-8+/t13-,14+,15-,17+/m1/s1
InChIKeyUFFUHXLOFAGFNB-KBBMYKIPSA-N
MW292.38 g/mol
LogP2.66
Rot. Bonds3

About [(1R,4S,6R,9E,11S)-9-formyl-12,12-dimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-en-4-yl]methyl acetate

[(1R,4S,6R,9E,11S)-9-formyl-12,12-dimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-en-4-yl]methyl acetate (PubChem CID 46939890) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is [(1R,4S,6R,9E,11S)-9-formyl-12,12-dimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-en-4-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,4S,6R,9E,11S)-9-formyl-12,12-dimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-en-4-yl]methyl acetate
PubChem CID46939890
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name[(1R,4S,6R,9E,11S)-9-formyl-12,12-dimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-en-4-yl]methyl acetate
SMILESCC(=O)OC[C@@]12CC[C@@H]3[C@H](/C=C(/C=O)CC[C@H]1O2)C3(C)C
InChIInChI=1S/C17H24O4/c1-11(19)20-10-17-7-6-13-14(16(13,2)3)8-12(9-18)4-5-15(17)21-17/h8-9,13-15H,4-7,10H2,1-3H3/b12-8+/t13-,14+,15-,17+/m1/s1
InChIKeyUFFUHXLOFAGFNB-KBBMYKIPSA-N
XLogP2.66
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,4S,6R,9E,11S)-9-formyl-12,12-dimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-en-4-yl]methyl acetate with MolForge

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Launch Full Analysis

Related Compounds

Madolin A
CID 10561685
Volvalerenal C
CID 46939892
(1R,4R,6R,9E,11R)-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-9-carbaldehyde
CID 14606998
4,12,12-Trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-9-carbaldehyde
CID 72733386
Madolin G
CID 91810639
(9-Formyl-12,12-dimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-en-4-yl)methyl acetate
CID 75244856
(9-Formyl-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-en-2-yl) acetate
CID 75244858
(1R,4R,6R,9Z,11S,12S)-12-(hydroxymethyl)-4,12-dimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-9-carbaldehyde
CID 100974494
[(1R,2R,5R,7S,10E,12S)-10-formyl-1,5-dimethyl-6-oxatricyclo[10.1.0.05,7]tridec-10-en-2-yl] acetate
CID 162821398
(1S,4S,6S,9E,11R)-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-9-carbaldehyde
CID 162901166
(1R,2E,5R,7R,11R)-7,12,12-trimethyl-6-oxatricyclo[9.1.0.05,7]dodec-2-ene-3-carbaldehyde
CID 163056184
(1S,4S,6S,9E,11S)-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-9-carbaldehyde
CID 172443715

Frequently Asked Questions

What is the IUPAC name of [(1R,4S,6R,9E,11S)-9-formyl-12,12-dimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-en-4-yl]methyl acetate?
The IUPAC name of [(1R,4S,6R,9E,11S)-9-formyl-12,12-dimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-en-4-yl]methyl acetate (CID 46939890) is [(1R,4S,6R,9E,11S)-9-formyl-12,12-dimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-en-4-yl]methyl acetate.
What is the SMILES notation for [(1R,4S,6R,9E,11S)-9-formyl-12,12-dimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-en-4-yl]methyl acetate?
The canonical SMILES for [(1R,4S,6R,9E,11S)-9-formyl-12,12-dimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-en-4-yl]methyl acetate is CC(=O)OC[C@@]12CC[C@@H]3[C@H](/C=C(/C=O)CC[C@H]1O2)C3(C)C.
What is the InChIKey of [(1R,4S,6R,9E,11S)-9-formyl-12,12-dimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-en-4-yl]methyl acetate?
The InChIKey is UFFUHXLOFAGFNB-KBBMYKIPSA-N. The full InChI is InChI=1S/C17H24O4/c1-11(19)20-10-17-7-6-13-14(16(13,2)3)8-12(9-18)4-5-15(17)21-17/h8-9,13-15H,4-7,10H2,1-3H3/b12-8+/t13-,14+,15-,17+/m1/s1.
What are the key properties of [(1R,4S,6R,9E,11S)-9-formyl-12,12-dimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-en-4-yl]methyl acetate?
[(1R,4S,6R,9E,11S)-9-formyl-12,12-dimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-en-4-yl]methyl acetate has a molecular weight of 292.38 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,6R,9E,11S)-9-formyl-12,12-dimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-en-4-yl]methyl acetate is sourced from PubChem (CID 46939890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).