10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R)-4-hydroxy-11-(methylsulfonylhydrazinylidene)tricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate

C23H34N2O7SSi — CID 59059635

IUPAC10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R)-4-hydroxy-11-(methylsulfonylhydrazinylidene)tricyclo[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)C2CC(=NNS(C)(=O)=O)[C@H]1c1cc(O)ccc12
InChIInChI=1S/C23H34N2O7SSi/c1-6-9-31-23(28)21-19-16-12-14(26)7-8-15(16)17(13-18(19)24-25-33(2,29)30)20(21)22(27)32-10-11-34(3,4)5/h7-8,12,17,19-21,25-26H,6,9-11,13H2,1-5H3/t17?,19-,20-,21-/m1/s1
InChIKeyDJFFFPGYIQWBQZ-HCUUGGHISA-N
MW510.69 g/mol
LogP2.95
Rot. Bonds9

About 10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R)-4-hydroxy-11-(methylsulfonylhydrazinylidene)tricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate

10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R)-4-hydroxy-11-(methylsulfonylhydrazinylidene)tricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate (PubChem CID 59059635) has the molecular formula C23H34N2O7SSi and a molecular weight of 510.69 g/mol. Its IUPAC name is 10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R)-4-hydroxy-11-(methylsulfonylhydrazinylidene)tricyclo[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)-4-hydroxy-11-(methylsulfonylhydrazinylidene)tricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate
PubChem CID59059635
Molecular FormulaC23H34N2O7SSi
Molecular Weight510.69 g/mol
Exact Mass510.19
IUPAC Name10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R)-4-hydroxy-11-(methylsulfonylhydrazinylidene)tricyclo[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)C2CC(=NNS(C)(=O)=O)[C@H]1c1cc(O)ccc12
InChIInChI=1S/C23H34N2O7SSi/c1-6-9-31-23(28)21-19-16-12-14(26)7-8-15(16)17(13-18(19)24-25-33(2,29)30)20(21)22(27)32-10-11-34(3,4)5/h7-8,12,17,19-21,25-26H,6,9-11,13H2,1-5H3/t17?,19-,20-,21-/m1/s1
InChIKeyDJFFFPGYIQWBQZ-HCUUGGHISA-N
XLogP2.95
TPSA131.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.69
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

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

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Frequently Asked Questions

What is the IUPAC name of 10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R)-4-hydroxy-11-(methylsulfonylhydrazinylidene)tricyclo[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)-4-hydroxy-11-(methylsulfonylhydrazinylidene)tricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate (CID 59059635) is 10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R)-4-hydroxy-11-(methylsulfonylhydrazinylidene)tricyclo[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)-4-hydroxy-11-(methylsulfonylhydrazinylidene)tricyclo[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)-4-hydroxy-11-(methylsulfonylhydrazinylidene)tricyclo[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)C2CC(=NNS(C)(=O)=O)[C@H]1c1cc(O)ccc12.
What is the InChIKey of 10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R)-4-hydroxy-11-(methylsulfonylhydrazinylidene)tricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate?
The InChIKey is DJFFFPGYIQWBQZ-HCUUGGHISA-N. The full InChI is InChI=1S/C23H34N2O7SSi/c1-6-9-31-23(28)21-19-16-12-14(26)7-8-15(16)17(13-18(19)24-25-33(2,29)30)20(21)22(27)32-10-11-34(3,4)5/h7-8,12,17,19-21,25-26H,6,9-11,13H2,1-5H3/t17?,19-,20-,21-/m1/s1.
What are the key properties of 10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R)-4-hydroxy-11-(methylsulfonylhydrazinylidene)tricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate?
10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R)-4-hydroxy-11-(methylsulfonylhydrazinylidene)tricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate has a molecular weight of 510.69 g/mol, XLogP of 2.95, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R)-4-hydroxy-11-(methylsulfonylhydrazinylidene)tricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate is sourced from PubChem (CID 59059635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).