[(1R,2R,5S,7S,10E,12S)-10-formyl-1,5-dimethyl-6-oxatricyclo[10.1.0.05,7]tridec-10-en-2-yl] acetate

C17H24O4 — CID 91810639

IUPAC[(1R,2R,5S,7S,10E,12S)-10-formyl-1,5-dimethyl-6-oxatricyclo[10.1.0.05,7]tridec-10-en-2-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@]2(C)O[C@H]2CC/C(C=O)=C\[C@@H]2C[C@]21C
InChIInChI=1S/C17H24O4/c1-11(19)20-14-6-7-17(3)15(21-17)5-4-12(10-18)8-13-9-16(13,14)2/h8,10,13-15H,4-7,9H2,1-3H3/b12-8+/t13-,14-,15+,16-,17+/m1/s1
InChIKeyQUVFNMMNIZJDRT-OODPREBCSA-N
MW292.38 g/mol
LogP2.80
Rot. Bonds2

About [(1R,2R,5S,7S,10E,12S)-10-formyl-1,5-dimethyl-6-oxatricyclo[10.1.0.05,7]tridec-10-en-2-yl] acetate

[(1R,2R,5S,7S,10E,12S)-10-formyl-1,5-dimethyl-6-oxatricyclo[10.1.0.05,7]tridec-10-en-2-yl] acetate (PubChem CID 91810639) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is [(1R,2R,5S,7S,10E,12S)-10-formyl-1,5-dimethyl-6-oxatricyclo[10.1.0.05,7]tridec-10-en-2-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,5S,7S,10E,12S)-10-formyl-1,5-dimethyl-6-oxatricyclo[10.1.0.05,7]tridec-10-en-2-yl] acetate
PubChem CID91810639
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name[(1R,2R,5S,7S,10E,12S)-10-formyl-1,5-dimethyl-6-oxatricyclo[10.1.0.05,7]tridec-10-en-2-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@]2(C)O[C@H]2CC/C(C=O)=C\[C@@H]2C[C@]21C
InChIInChI=1S/C17H24O4/c1-11(19)20-14-6-7-17(3)15(21-17)5-4-12(10-18)8-13-9-16(13,14)2/h8,10,13-15H,4-7,9H2,1-3H3/b12-8+/t13-,14-,15+,16-,17+/m1/s1
InChIKeyQUVFNMMNIZJDRT-OODPREBCSA-N
XLogP2.80
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.80
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'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5S,7S,10E,12S)-10-formyl-1,5-dimethyl-6-oxatricyclo[10.1.0.05,7]tridec-10-en-2-yl] acetate?
The IUPAC name of [(1R,2R,5S,7S,10E,12S)-10-formyl-1,5-dimethyl-6-oxatricyclo[10.1.0.05,7]tridec-10-en-2-yl] acetate (CID 91810639) is [(1R,2R,5S,7S,10E,12S)-10-formyl-1,5-dimethyl-6-oxatricyclo[10.1.0.05,7]tridec-10-en-2-yl] acetate.
What is the SMILES notation for [(1R,2R,5S,7S,10E,12S)-10-formyl-1,5-dimethyl-6-oxatricyclo[10.1.0.05,7]tridec-10-en-2-yl] acetate?
The canonical SMILES for [(1R,2R,5S,7S,10E,12S)-10-formyl-1,5-dimethyl-6-oxatricyclo[10.1.0.05,7]tridec-10-en-2-yl] acetate is CC(=O)O[C@@H]1CC[C@]2(C)O[C@H]2CC/C(C=O)=C\[C@@H]2C[C@]21C.
What is the InChIKey of [(1R,2R,5S,7S,10E,12S)-10-formyl-1,5-dimethyl-6-oxatricyclo[10.1.0.05,7]tridec-10-en-2-yl] acetate?
The InChIKey is QUVFNMMNIZJDRT-OODPREBCSA-N. The full InChI is InChI=1S/C17H24O4/c1-11(19)20-14-6-7-17(3)15(21-17)5-4-12(10-18)8-13-9-16(13,14)2/h8,10,13-15H,4-7,9H2,1-3H3/b12-8+/t13-,14-,15+,16-,17+/m1/s1.
What are the key properties of [(1R,2R,5S,7S,10E,12S)-10-formyl-1,5-dimethyl-6-oxatricyclo[10.1.0.05,7]tridec-10-en-2-yl] acetate?
[(1R,2R,5S,7S,10E,12S)-10-formyl-1,5-dimethyl-6-oxatricyclo[10.1.0.05,7]tridec-10-en-2-yl] acetate has a molecular weight of 292.38 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5S,7S,10E,12S)-10-formyl-1,5-dimethyl-6-oxatricyclo[10.1.0.05,7]tridec-10-en-2-yl] acetate is sourced from PubChem (CID 91810639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).