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

C28H37NO5Si — CID 59059556

IUPAC10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R)-11-anilino-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(Nc3ccccc3)[C@H]1c1cc(O)ccc12
InChIInChI=1S/C28H37NO5Si/c1-5-13-33-28(32)26-24-21-16-19(30)11-12-20(21)22(17-23(24)29-18-9-7-6-8-10-18)25(26)27(31)34-14-15-35(2,3)4/h6-12,16,22-26,29-30H,5,13-15,17H2,1-4H3/t22?,23?,24-,25-,26-/m1/s1
InChIKeyAPWFPMOXYFANGB-GEWJEFINSA-N
MW495.69 g/mol
LogP5.52
Rot. Bonds9

About 10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R)-11-anilino-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-anilino-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate (PubChem CID 59059556) has the molecular formula C28H37NO5Si and a molecular weight of 495.69 g/mol. Its IUPAC name is 10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R)-11-anilino-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-anilino-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate
PubChem CID59059556
Molecular FormulaC28H37NO5Si
Molecular Weight495.69 g/mol
Exact Mass495.24
IUPAC Name10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R)-11-anilino-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(Nc3ccccc3)[C@H]1c1cc(O)ccc12
InChIInChI=1S/C28H37NO5Si/c1-5-13-33-28(32)26-24-21-16-19(30)11-12-20(21)22(17-23(24)29-18-9-7-6-8-10-18)25(26)27(31)34-14-15-35(2,3)4/h6-12,16,22-26,29-30H,5,13-15,17H2,1-4H3/t22?,23?,24-,25-,26-/m1/s1
InChIKeyAPWFPMOXYFANGB-GEWJEFINSA-N
XLogP5.52
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.69
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R)-11-anilino-4-hydroxytricyclo[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)-11-anilino-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-anilino-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate (CID 59059556) is 10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R)-11-anilino-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-anilino-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-anilino-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(Nc3ccccc3)[C@H]1c1cc(O)ccc12.
What is the InChIKey of 10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R)-11-anilino-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate?
The InChIKey is APWFPMOXYFANGB-GEWJEFINSA-N. The full InChI is InChI=1S/C28H37NO5Si/c1-5-13-33-28(32)26-24-21-16-19(30)11-12-20(21)22(17-23(24)29-18-9-7-6-8-10-18)25(26)27(31)34-14-15-35(2,3)4/h6-12,16,22-26,29-30H,5,13-15,17H2,1-4H3/t22?,23?,24-,25-,26-/m1/s1.
What are the key properties of 10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R)-11-anilino-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-anilino-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate has a molecular weight of 495.69 g/mol, XLogP of 5.52, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R)-11-anilino-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate is sourced from PubChem (CID 59059556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).