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

C23H33N3O5SSi — CID 59059486

IUPAC10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R,11E)-11-(carbamothioylhydrazinylidene)-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\NC(N)=S)[C@H]1c1cc(O)ccc12
InChIInChI=1S/C23H33N3O5SSi/c1-5-8-30-22(29)20-18-15-11-13(27)6-7-14(15)16(12-17(18)25-26-23(24)32)19(20)21(28)31-9-10-33(2,3)4/h6-7,11,16,18-20,27H,5,8-10,12H2,1-4H3,(H3,24,26,32)/b25-17+/t16?,18-,19-,20-/m1/s1
InChIKeyZAEBVSMIVLGXJD-DJAHYEBLSA-N
MW491.69 g/mol
LogP3.23
Rot. Bonds8

About 10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R,11E)-11-(carbamothioylhydrazinylidene)-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-(carbamothioylhydrazinylidene)-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate (PubChem CID 59059486) has the molecular formula C23H33N3O5SSi and a molecular weight of 491.69 g/mol. Its IUPAC name is 10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R,11E)-11-(carbamothioylhydrazinylidene)-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-(carbamothioylhydrazinylidene)-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate
PubChem CID59059486
Molecular FormulaC23H33N3O5SSi
Molecular Weight491.69 g/mol
Exact Mass491.19
IUPAC Name10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R,11E)-11-(carbamothioylhydrazinylidene)-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\NC(N)=S)[C@H]1c1cc(O)ccc12
InChIInChI=1S/C23H33N3O5SSi/c1-5-8-30-22(29)20-18-15-11-13(27)6-7-14(15)16(12-17(18)25-26-23(24)32)19(20)21(28)31-9-10-33(2,3)4/h6-7,11,16,18-20,27H,5,8-10,12H2,1-4H3,(H3,24,26,32)/b25-17+/t16?,18-,19-,20-/m1/s1
InChIKeyZAEBVSMIVLGXJD-DJAHYEBLSA-N
XLogP3.23
TPSA123.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.69
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R,11E)-11-(carbamothioylhydrazinylidene)-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R,11E)-11-(carbamothioylhydrazinylidene)-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-(carbamothioylhydrazinylidene)-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate (CID 59059486) is 10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R,11E)-11-(carbamothioylhydrazinylidene)-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-(carbamothioylhydrazinylidene)-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-(carbamothioylhydrazinylidene)-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\NC(N)=S)[C@H]1c1cc(O)ccc12.
What is the InChIKey of 10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R,11E)-11-(carbamothioylhydrazinylidene)-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate?
The InChIKey is ZAEBVSMIVLGXJD-DJAHYEBLSA-N. The full InChI is InChI=1S/C23H33N3O5SSi/c1-5-8-30-22(29)20-18-15-11-13(27)6-7-14(15)16(12-17(18)25-26-23(24)32)19(20)21(28)31-9-10-33(2,3)4/h6-7,11,16,18-20,27H,5,8-10,12H2,1-4H3,(H3,24,26,32)/b25-17+/t16?,18-,19-,20-/m1/s1.
What are the key properties of 10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R,11E)-11-(carbamothioylhydrazinylidene)-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-(carbamothioylhydrazinylidene)-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate has a molecular weight of 491.69 g/mol, XLogP of 3.23, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R,11E)-11-(carbamothioylhydrazinylidene)-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate is sourced from PubChem (CID 59059486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).