[(1S,2R,7R,9R,11R,12S)-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] 4-fluorobenzoate

C22H25FO4 — CID 139079420

IUPAC[(1S,2R,7R,9R,11R,12S)-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] 4-fluorobenzoate
SMILESCC1=C[C@H]2O[C@@H]3C[C@@H](OC(=O)c4ccc(F)cc4)[C@](C)([C@@]2(C)CC1)[C@]31CO1
InChIInChI=1S/C22H25FO4/c1-13-8-9-20(2)16(10-13)26-18-11-17(21(20,3)22(18)12-25-22)27-19(24)14-4-6-15(23)7-5-14/h4-7,10,16-18H,8-9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22+/m1/s1
InChIKeyLJVRRMFOACAWOW-XJQPKEKPSA-N
MW372.44 g/mol
LogP4.04
Rot. Bonds2

About [(1S,2R,7R,9R,11R,12S)-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] 4-fluorobenzoate

[(1S,2R,7R,9R,11R,12S)-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] 4-fluorobenzoate (PubChem CID 139079420) has the molecular formula C22H25FO4 and a molecular weight of 372.44 g/mol. Its IUPAC name is [(1S,2R,7R,9R,11R,12S)-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] 4-fluorobenzoate.

Molecular Properties

Compound Name[(1S,2R,7R,9R,11R,12S)-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] 4-fluorobenzoate
PubChem CID139079420
Molecular FormulaC22H25FO4
Molecular Weight372.44 g/mol
Exact Mass372.17
IUPAC Name[(1S,2R,7R,9R,11R,12S)-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] 4-fluorobenzoate
SMILESCC1=C[C@H]2O[C@@H]3C[C@@H](OC(=O)c4ccc(F)cc4)[C@](C)([C@@]2(C)CC1)[C@]31CO1
InChIInChI=1S/C22H25FO4/c1-13-8-9-20(2)16(10-13)26-18-11-17(21(20,3)22(18)12-25-22)27-19(24)14-4-6-15(23)7-5-14/h4-7,10,16-18H,8-9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22+/m1/s1
InChIKeyLJVRRMFOACAWOW-XJQPKEKPSA-N
XLogP4.04
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,2R,7R,9R,11R,12S)-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] 4-fluorobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,7R,9R,11R,12S)-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] 4-fluorobenzoate?
The IUPAC name of [(1S,2R,7R,9R,11R,12S)-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] 4-fluorobenzoate (CID 139079420) is [(1S,2R,7R,9R,11R,12S)-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] 4-fluorobenzoate.
What is the SMILES notation for [(1S,2R,7R,9R,11R,12S)-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] 4-fluorobenzoate?
The canonical SMILES for [(1S,2R,7R,9R,11R,12S)-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] 4-fluorobenzoate is CC1=C[C@H]2O[C@@H]3C[C@@H](OC(=O)c4ccc(F)cc4)[C@](C)([C@@]2(C)CC1)[C@]31CO1.
What is the InChIKey of [(1S,2R,7R,9R,11R,12S)-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] 4-fluorobenzoate?
The InChIKey is LJVRRMFOACAWOW-XJQPKEKPSA-N. The full InChI is InChI=1S/C22H25FO4/c1-13-8-9-20(2)16(10-13)26-18-11-17(21(20,3)22(18)12-25-22)27-19(24)14-4-6-15(23)7-5-14/h4-7,10,16-18H,8-9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22+/m1/s1.
What are the key properties of [(1S,2R,7R,9R,11R,12S)-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] 4-fluorobenzoate?
[(1S,2R,7R,9R,11R,12S)-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] 4-fluorobenzoate has a molecular weight of 372.44 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,7R,9R,11R,12S)-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] 4-fluorobenzoate is sourced from PubChem (CID 139079420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).