10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R,11E)-11-[(5-chlorothiadiazol-4-yl)methoxyimino]-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate

C25H32ClN3O6SSi — CID 172941658

IUPAC10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R,11E)-11-[(5-chlorothiadiazol-4-yl)methoxyimino]-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate
SMILESCCCOC(=O)[C@H]1[C@H](C(=O)OCC[Si](C)(C)C)C2C/C(=N\OCc3nnsc3Cl)[C@H]1c1cc(O)ccc12
InChIInChI=1S/C25H32ClN3O6SSi/c1-5-8-33-25(32)22-20-16-11-14(30)6-7-15(16)17(21(22)24(31)34-9-10-37(2,3)4)12-18(20)28-35-13-19-23(26)36-29-27-19/h6-7,11,17,20-22,30H,5,8-10,12-13H2,1-4H3/b28-18+/t17?,20-,21-,22-/m1/s1
InChIKeyRIVNXULRIUXNDJ-TZHIMGOHSA-N
MW566.15 g/mol
LogP5.12
Rot. Bonds10

About 10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R,11E)-11-[(5-chlorothiadiazol-4-yl)methoxyimino]-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate

10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R,11E)-11-[(5-chlorothiadiazol-4-yl)methoxyimino]-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate (PubChem CID 172941658) has the molecular formula C25H32ClN3O6SSi and a molecular weight of 566.15 g/mol. Its IUPAC name is 10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R,11E)-11-[(5-chlorothiadiazol-4-yl)methoxyimino]-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate.

Molecular Properties

Compound Name10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R,11E)-11-[(5-chlorothiadiazol-4-yl)methoxyimino]-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate
PubChem CID172941658
Molecular FormulaC25H32ClN3O6SSi
Molecular Weight566.15 g/mol
Exact Mass565.15
IUPAC Name10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R,11E)-11-[(5-chlorothiadiazol-4-yl)methoxyimino]-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate
SMILESCCCOC(=O)[C@H]1[C@H](C(=O)OCC[Si](C)(C)C)C2C/C(=N\OCc3nnsc3Cl)[C@H]1c1cc(O)ccc12
InChIInChI=1S/C25H32ClN3O6SSi/c1-5-8-33-25(32)22-20-16-11-14(30)6-7-15(16)17(21(22)24(31)34-9-10-37(2,3)4)12-18(20)28-35-13-19-23(26)36-29-27-19/h6-7,11,17,20-22,30H,5,8-10,12-13H2,1-4H3/b28-18+/t17?,20-,21-,22-/m1/s1
InChIKeyRIVNXULRIUXNDJ-TZHIMGOHSA-N
XLogP5.12
TPSA120.20 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.15
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R,11E)-11-[(5-chlorothiadiazol-4-yl)methoxyimino]-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate?
The IUPAC name of 10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R,11E)-11-[(5-chlorothiadiazol-4-yl)methoxyimino]-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate (CID 172941658) is 10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R,11E)-11-[(5-chlorothiadiazol-4-yl)methoxyimino]-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate.
What is the SMILES notation for 10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R,11E)-11-[(5-chlorothiadiazol-4-yl)methoxyimino]-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate?
The canonical SMILES for 10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R,11E)-11-[(5-chlorothiadiazol-4-yl)methoxyimino]-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate is CCCOC(=O)[C@H]1[C@H](C(=O)OCC[Si](C)(C)C)C2C/C(=N\OCc3nnsc3Cl)[C@H]1c1cc(O)ccc12.
What is the InChIKey of 10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R,11E)-11-[(5-chlorothiadiazol-4-yl)methoxyimino]-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate?
The InChIKey is RIVNXULRIUXNDJ-TZHIMGOHSA-N. The full InChI is InChI=1S/C25H32ClN3O6SSi/c1-5-8-33-25(32)22-20-16-11-14(30)6-7-15(16)17(21(22)24(31)34-9-10-37(2,3)4)12-18(20)28-35-13-19-23(26)36-29-27-19/h6-7,11,17,20-22,30H,5,8-10,12-13H2,1-4H3/b28-18+/t17?,20-,21-,22-/m1/s1.
What are the key properties of 10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R,11E)-11-[(5-chlorothiadiazol-4-yl)methoxyimino]-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate?
10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R,11E)-11-[(5-chlorothiadiazol-4-yl)methoxyimino]-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate has a molecular weight of 566.15 g/mol, XLogP of 5.12, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R,11E)-11-[(5-chlorothiadiazol-4-yl)methoxyimino]-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate is sourced from PubChem (CID 172941658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).