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

C28H36N2O7SSi — CID 59059499

IUPAC10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R)-11-(benzenesulfonylhydrazinylidene)-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)C2CC(=NNS(=O)(=O)c3ccccc3)[C@H]1c1cc(O)ccc12
InChIInChI=1S/C28H36N2O7SSi/c1-5-13-36-28(33)26-24-21-16-18(31)11-12-20(21)22(25(26)27(32)37-14-15-39(2,3)4)17-23(24)29-30-38(34,35)19-9-7-6-8-10-19/h6-12,16,22,24-26,30-31H,5,13-15,17H2,1-4H3/t22?,24-,25-,26-/m1/s1
InChIKeyQFWHRXDNBAYCFZ-FKCSXRDPSA-N
MW572.76 g/mol
LogP4.38
Rot. Bonds10

About 10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R)-11-(benzenesulfonylhydrazinylidene)-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)-11-(benzenesulfonylhydrazinylidene)-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate (PubChem CID 59059499) has the molecular formula C28H36N2O7SSi and a molecular weight of 572.76 g/mol. Its IUPAC name is 10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R)-11-(benzenesulfonylhydrazinylidene)-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)-11-(benzenesulfonylhydrazinylidene)-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate
PubChem CID59059499
Molecular FormulaC28H36N2O7SSi
Molecular Weight572.76 g/mol
Exact Mass572.20
IUPAC Name10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R)-11-(benzenesulfonylhydrazinylidene)-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)C2CC(=NNS(=O)(=O)c3ccccc3)[C@H]1c1cc(O)ccc12
InChIInChI=1S/C28H36N2O7SSi/c1-5-13-36-28(33)26-24-21-16-18(31)11-12-20(21)22(25(26)27(32)37-14-15-39(2,3)4)17-23(24)29-30-38(34,35)19-9-7-6-8-10-19/h6-12,16,22,24-26,30-31H,5,13-15,17H2,1-4H3/t22?,24-,25-,26-/m1/s1
InChIKeyQFWHRXDNBAYCFZ-FKCSXRDPSA-N
XLogP4.38
TPSA131.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.76
LogP ≤ 54.38
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'}

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Frequently Asked Questions

What is the IUPAC name of 10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R)-11-(benzenesulfonylhydrazinylidene)-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)-11-(benzenesulfonylhydrazinylidene)-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate (CID 59059499) is 10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R)-11-(benzenesulfonylhydrazinylidene)-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)-11-(benzenesulfonylhydrazinylidene)-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)-11-(benzenesulfonylhydrazinylidene)-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)C2CC(=NNS(=O)(=O)c3ccccc3)[C@H]1c1cc(O)ccc12.
What is the InChIKey of 10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R)-11-(benzenesulfonylhydrazinylidene)-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate?
The InChIKey is QFWHRXDNBAYCFZ-FKCSXRDPSA-N. The full InChI is InChI=1S/C28H36N2O7SSi/c1-5-13-36-28(33)26-24-21-16-18(31)11-12-20(21)22(25(26)27(32)37-14-15-39(2,3)4)17-23(24)29-30-38(34,35)19-9-7-6-8-10-19/h6-12,16,22,24-26,30-31H,5,13-15,17H2,1-4H3/t22?,24-,25-,26-/m1/s1.
What are the key properties of 10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R)-11-(benzenesulfonylhydrazinylidene)-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)-11-(benzenesulfonylhydrazinylidene)-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate has a molecular weight of 572.76 g/mol, XLogP of 4.38, 10 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)-11-(benzenesulfonylhydrazinylidene)-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate is sourced from PubChem (CID 59059499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).