[(1R,2R,3S,4R,7R,9R,10R,12S)-10-acetyloxy-3,4-dihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl 2,4-dichlorobenzoate

C24H26Cl2O8 — CID 87891468

IUPAC[(1R,2R,3S,4R,7R,9R,10R,12S)-10-acetyloxy-3,4-dihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl 2,4-dichlorobenzoate
SMILESCC(=O)O[C@@H]1C[C@]2(C)[C@@]3(COC(=O)c4ccc(Cl)cc4Cl)[C@H](O)[C@H](O)C(C)=C[C@H]3O[C@H]1[C@@]21CO1
InChIInChI=1S/C24H26Cl2O8/c1-11-6-17-23(19(29)18(11)28,9-31-21(30)14-5-4-13(25)7-15(14)26)22(3)8-16(33-12(2)27)20(34-17)24(22)10-32-24/h4-7,16-20,28-29H,8-10H2,1-3H3/t16-,17-,18-,19-,20-,22-,23-,24+/m1/s1
InChIKeyJLYAXFPTMJOTLB-SIIXHCRKSA-N
MW513.37 g/mol
LogP2.70
Rot. Bonds4

About [(1R,2R,3S,4R,7R,9R,10R,12S)-10-acetyloxy-3,4-dihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl 2,4-dichlorobenzoate

[(1R,2R,3S,4R,7R,9R,10R,12S)-10-acetyloxy-3,4-dihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl 2,4-dichlorobenzoate (PubChem CID 87891468) has the molecular formula C24H26Cl2O8 and a molecular weight of 513.37 g/mol. Its IUPAC name is [(1R,2R,3S,4R,7R,9R,10R,12S)-10-acetyloxy-3,4-dihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[(1R,2R,3S,4R,7R,9R,10R,12S)-10-acetyloxy-3,4-dihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl 2,4-dichlorobenzoate
PubChem CID87891468
Molecular FormulaC24H26Cl2O8
Molecular Weight513.37 g/mol
Exact Mass512.10
IUPAC Name[(1R,2R,3S,4R,7R,9R,10R,12S)-10-acetyloxy-3,4-dihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl 2,4-dichlorobenzoate
SMILESCC(=O)O[C@@H]1C[C@]2(C)[C@@]3(COC(=O)c4ccc(Cl)cc4Cl)[C@H](O)[C@H](O)C(C)=C[C@H]3O[C@H]1[C@@]21CO1
InChIInChI=1S/C24H26Cl2O8/c1-11-6-17-23(19(29)18(11)28,9-31-21(30)14-5-4-13(25)7-15(14)26)22(3)8-16(33-12(2)27)20(34-17)24(22)10-32-24/h4-7,16-20,28-29H,8-10H2,1-3H3/t16-,17-,18-,19-,20-,22-,23-,24+/m1/s1
InChIKeyJLYAXFPTMJOTLB-SIIXHCRKSA-N
XLogP2.70
TPSA114.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.37
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1R,2R,3S,4R,7R,9R,10R,12S)-10-acetyloxy-3,4-dihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl 2,4-dichlorobenzoate with MolForge

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Related Compounds

[2-(4-methylanilino)-2-oxoethyl] 2,4-dichlorobenzoate
CID 2715251
[(1S,2R,7S,9R,10R,11S,12R)-11-acetyloxy-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate
CID 99727570
(4-chlorophenyl)methyl 2,4-dichlorobenzoate
CID 962047
prop-1-en-2-yl 2,4-dichlorobenzoate
CID 89323884
[2-[[(1R)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] 2,4-dichlorobenzoate
CID 95796841
[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 2,4-dichlorobenzoate
CID 18202404
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2,4-dichlorobenzoate
CID 7862809
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2,4-dichlorobenzoate
CID 7863056
[2-(4-methylsulfonylanilino)-2-oxoethyl] 2,4-dichlorobenzoate
CID 41174699
[2-(4-ethylanilino)-2-oxoethyl] 2,4-dichlorobenzoate
CID 7863033
[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2,4-dichlorobenzoate
CID 7873156
[2-(azepan-1-yl)-2-oxoethyl] 2,4-dichlorobenzoate
CID 23791825

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4R,7R,9R,10R,12S)-10-acetyloxy-3,4-dihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl 2,4-dichlorobenzoate?
The IUPAC name of [(1R,2R,3S,4R,7R,9R,10R,12S)-10-acetyloxy-3,4-dihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl 2,4-dichlorobenzoate (CID 87891468) is [(1R,2R,3S,4R,7R,9R,10R,12S)-10-acetyloxy-3,4-dihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl 2,4-dichlorobenzoate.
What is the SMILES notation for [(1R,2R,3S,4R,7R,9R,10R,12S)-10-acetyloxy-3,4-dihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl 2,4-dichlorobenzoate?
The canonical SMILES for [(1R,2R,3S,4R,7R,9R,10R,12S)-10-acetyloxy-3,4-dihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl 2,4-dichlorobenzoate is CC(=O)O[C@@H]1C[C@]2(C)[C@@]3(COC(=O)c4ccc(Cl)cc4Cl)[C@H](O)[C@H](O)C(C)=C[C@H]3O[C@H]1[C@@]21CO1.
What is the InChIKey of [(1R,2R,3S,4R,7R,9R,10R,12S)-10-acetyloxy-3,4-dihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl 2,4-dichlorobenzoate?
The InChIKey is JLYAXFPTMJOTLB-SIIXHCRKSA-N. The full InChI is InChI=1S/C24H26Cl2O8/c1-11-6-17-23(19(29)18(11)28,9-31-21(30)14-5-4-13(25)7-15(14)26)22(3)8-16(33-12(2)27)20(34-17)24(22)10-32-24/h4-7,16-20,28-29H,8-10H2,1-3H3/t16-,17-,18-,19-,20-,22-,23-,24+/m1/s1.
What are the key properties of [(1R,2R,3S,4R,7R,9R,10R,12S)-10-acetyloxy-3,4-dihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl 2,4-dichlorobenzoate?
[(1R,2R,3S,4R,7R,9R,10R,12S)-10-acetyloxy-3,4-dihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl 2,4-dichlorobenzoate has a molecular weight of 513.37 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,4R,7R,9R,10R,12S)-10-acetyloxy-3,4-dihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl 2,4-dichlorobenzoate is sourced from PubChem (CID 87891468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).