[(1R,2R,7R,9S,12S)-1,5-dimethyl-10-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl 2,2-dichloroacetate

C17H20Cl2O5 — CID 54053295

IUPAC[(1R,2R,7R,9S,12S)-1,5-dimethyl-10-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl 2,2-dichloroacetate
SMILESCC1=C[C@H]2O[C@@H]3C(=O)C[C@](C)([C@@]2(COC(=O)C(Cl)Cl)CC1)[C@]31CO1
InChIInChI=1S/C17H20Cl2O5/c1-9-3-4-16(7-22-14(21)13(18)19)11(5-9)24-12-10(20)6-15(16,2)17(12)8-23-17/h5,11-13H,3-4,6-8H2,1-2H3/t11-,12-,15-,16-,17+/m1/s1
InChIKeyLULVOLUZLBSMEK-NKMGPIEYSA-N
MW375.25 g/mol
LogP2.58
Rot. Bonds3

About [(1R,2R,7R,9S,12S)-1,5-dimethyl-10-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl 2,2-dichloroacetate

[(1R,2R,7R,9S,12S)-1,5-dimethyl-10-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl 2,2-dichloroacetate (PubChem CID 54053295) has the molecular formula C17H20Cl2O5 and a molecular weight of 375.25 g/mol. Its IUPAC name is [(1R,2R,7R,9S,12S)-1,5-dimethyl-10-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl 2,2-dichloroacetate.

Molecular Properties

Compound Name[(1R,2R,7R,9S,12S)-1,5-dimethyl-10-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl 2,2-dichloroacetate
PubChem CID54053295
Molecular FormulaC17H20Cl2O5
Molecular Weight375.25 g/mol
Exact Mass374.07
IUPAC Name[(1R,2R,7R,9S,12S)-1,5-dimethyl-10-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl 2,2-dichloroacetate
SMILESCC1=C[C@H]2O[C@@H]3C(=O)C[C@](C)([C@@]2(COC(=O)C(Cl)Cl)CC1)[C@]31CO1
InChIInChI=1S/C17H20Cl2O5/c1-9-3-4-16(7-22-14(21)13(18)19)11(5-9)24-12-10(20)6-15(16,2)17(12)8-23-17/h5,11-13H,3-4,6-8H2,1-2H3/t11-,12-,15-,16-,17+/m1/s1
InChIKeyLULVOLUZLBSMEK-NKMGPIEYSA-N
XLogP2.58
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.25
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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,7R,9S,12S)-1,5-dimethyl-10-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl 2,2-dichloroacetate?
The IUPAC name of [(1R,2R,7R,9S,12S)-1,5-dimethyl-10-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl 2,2-dichloroacetate (CID 54053295) is [(1R,2R,7R,9S,12S)-1,5-dimethyl-10-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl 2,2-dichloroacetate.
What is the SMILES notation for [(1R,2R,7R,9S,12S)-1,5-dimethyl-10-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl 2,2-dichloroacetate?
The canonical SMILES for [(1R,2R,7R,9S,12S)-1,5-dimethyl-10-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl 2,2-dichloroacetate is CC1=C[C@H]2O[C@@H]3C(=O)C[C@](C)([C@@]2(COC(=O)C(Cl)Cl)CC1)[C@]31CO1.
What is the InChIKey of [(1R,2R,7R,9S,12S)-1,5-dimethyl-10-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl 2,2-dichloroacetate?
The InChIKey is LULVOLUZLBSMEK-NKMGPIEYSA-N. The full InChI is InChI=1S/C17H20Cl2O5/c1-9-3-4-16(7-22-14(21)13(18)19)11(5-9)24-12-10(20)6-15(16,2)17(12)8-23-17/h5,11-13H,3-4,6-8H2,1-2H3/t11-,12-,15-,16-,17+/m1/s1.
What are the key properties of [(1R,2R,7R,9S,12S)-1,5-dimethyl-10-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl 2,2-dichloroacetate?
[(1R,2R,7R,9S,12S)-1,5-dimethyl-10-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl 2,2-dichloroacetate has a molecular weight of 375.25 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,7R,9S,12S)-1,5-dimethyl-10-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl 2,2-dichloroacetate is sourced from PubChem (CID 54053295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).