[(1R,2R,2'S,3S,4R,7S)-7-ethenyl-1-formyl-2'-methoxyspiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-2-yl] acetate

C17H24O4 — CID 11312385

IUPAC[(1R,2R,2'S,3S,4R,7S)-7-ethenyl-1-formyl-2'-methoxyspiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-2-yl] acetate
SMILESC=C[C@H]1[C@H]2CC[C@]1(C=O)[C@H](OC(C)=O)[C@@]21CCC[C@@H]1OC
InChIInChI=1S/C17H24O4/c1-4-12-13-7-9-16(12,10-18)15(21-11(2)19)17(13)8-5-6-14(17)20-3/h4,10,12-15H,1,5-9H2,2-3H3/t12-,13+,14-,15-,16+,17-/m0/s1
InChIKeyZELWFHVUUVAYTJ-DBWAAGBOSA-N
MW292.38 g/mol
LogP2.51
Rot. Bonds4

About [(1R,2R,2'S,3S,4R,7S)-7-ethenyl-1-formyl-2'-methoxyspiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-2-yl] acetate

[(1R,2R,2'S,3S,4R,7S)-7-ethenyl-1-formyl-2'-methoxyspiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-2-yl] acetate (PubChem CID 11312385) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is [(1R,2R,2'S,3S,4R,7S)-7-ethenyl-1-formyl-2'-methoxyspiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-2-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,2'S,3S,4R,7S)-7-ethenyl-1-formyl-2'-methoxyspiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-2-yl] acetate
PubChem CID11312385
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name[(1R,2R,2'S,3S,4R,7S)-7-ethenyl-1-formyl-2'-methoxyspiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-2-yl] acetate
SMILESC=C[C@H]1[C@H]2CC[C@]1(C=O)[C@H](OC(C)=O)[C@@]21CCC[C@@H]1OC
InChIInChI=1S/C17H24O4/c1-4-12-13-7-9-16(12,10-18)15(21-11(2)19)17(13)8-5-6-14(17)20-3/h4,10,12-15H,1,5-9H2,2-3H3/t12-,13+,14-,15-,16+,17-/m0/s1
InChIKeyZELWFHVUUVAYTJ-DBWAAGBOSA-N
XLogP2.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,2'S,3S,4R,7S)-7-ethenyl-1-formyl-2'-methoxyspiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-2-yl] acetate?
The IUPAC name of [(1R,2R,2'S,3S,4R,7S)-7-ethenyl-1-formyl-2'-methoxyspiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-2-yl] acetate (CID 11312385) is [(1R,2R,2'S,3S,4R,7S)-7-ethenyl-1-formyl-2'-methoxyspiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-2-yl] acetate.
What is the SMILES notation for [(1R,2R,2'S,3S,4R,7S)-7-ethenyl-1-formyl-2'-methoxyspiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-2-yl] acetate?
The canonical SMILES for [(1R,2R,2'S,3S,4R,7S)-7-ethenyl-1-formyl-2'-methoxyspiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-2-yl] acetate is C=C[C@H]1[C@H]2CC[C@]1(C=O)[C@H](OC(C)=O)[C@@]21CCC[C@@H]1OC.
What is the InChIKey of [(1R,2R,2'S,3S,4R,7S)-7-ethenyl-1-formyl-2'-methoxyspiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-2-yl] acetate?
The InChIKey is ZELWFHVUUVAYTJ-DBWAAGBOSA-N. The full InChI is InChI=1S/C17H24O4/c1-4-12-13-7-9-16(12,10-18)15(21-11(2)19)17(13)8-5-6-14(17)20-3/h4,10,12-15H,1,5-9H2,2-3H3/t12-,13+,14-,15-,16+,17-/m0/s1.
What are the key properties of [(1R,2R,2'S,3S,4R,7S)-7-ethenyl-1-formyl-2'-methoxyspiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-2-yl] acetate?
[(1R,2R,2'S,3S,4R,7S)-7-ethenyl-1-formyl-2'-methoxyspiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-2-yl] acetate has a molecular weight of 292.38 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,2'S,3S,4R,7S)-7-ethenyl-1-formyl-2'-methoxyspiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-2-yl] acetate is sourced from PubChem (CID 11312385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).