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

C28H35NO6Si — CID 172946041

IUPAC10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,11E)-4-hydroxy-11-phenoxyiminotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate
SMILESCCCOC(=O)C1C(C(=O)OCC[Si](C)(C)C)C2C/C(=N\Oc3ccccc3)[C@H]1c1cc(O)ccc12
InChIInChI=1S/C28H35NO6Si/c1-5-13-33-28(32)26-24-21-16-18(30)11-12-20(21)22(25(26)27(31)34-14-15-36(2,3)4)17-23(24)29-35-19-9-7-6-8-10-19/h6-12,16,22,24-26,30H,5,13-15,17H2,1-4H3/b29-23+/t22?,24-,25?,26?/m1/s1
InChIKeyGNDDTRQWAHTCQV-XYNSCDOYSA-N
MW509.68 g/mol
LogP5.48
Rot. Bonds9

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

10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,11E)-4-hydroxy-11-phenoxyiminotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate (PubChem CID 172946041) has the molecular formula C28H35NO6Si and a molecular weight of 509.68 g/mol. Its IUPAC name is 10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,11E)-4-hydroxy-11-phenoxyiminotricyclo[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,11E)-4-hydroxy-11-phenoxyiminotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate
PubChem CID172946041
Molecular FormulaC28H35NO6Si
Molecular Weight509.68 g/mol
Exact Mass509.22
IUPAC Name10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,11E)-4-hydroxy-11-phenoxyiminotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate
SMILESCCCOC(=O)C1C(C(=O)OCC[Si](C)(C)C)C2C/C(=N\Oc3ccccc3)[C@H]1c1cc(O)ccc12
InChIInChI=1S/C28H35NO6Si/c1-5-13-33-28(32)26-24-21-16-18(30)11-12-20(21)22(25(26)27(31)34-14-15-36(2,3)4)17-23(24)29-35-19-9-7-6-8-10-19/h6-12,16,22,24-26,30H,5,13-15,17H2,1-4H3/b29-23+/t22?,24-,25?,26?/m1/s1
InChIKeyGNDDTRQWAHTCQV-XYNSCDOYSA-N
XLogP5.48
TPSA94.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.68
LogP ≤ 55.48
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,11E)-4-hydroxy-11-phenoxyiminotricyclo[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,11E)-4-hydroxy-11-phenoxyiminotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate (CID 172946041) is 10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,11E)-4-hydroxy-11-phenoxyiminotricyclo[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,11E)-4-hydroxy-11-phenoxyiminotricyclo[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,11E)-4-hydroxy-11-phenoxyiminotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate is CCCOC(=O)C1C(C(=O)OCC[Si](C)(C)C)C2C/C(=N\Oc3ccccc3)[C@H]1c1cc(O)ccc12.
What is the InChIKey of 10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,11E)-4-hydroxy-11-phenoxyiminotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate?
The InChIKey is GNDDTRQWAHTCQV-XYNSCDOYSA-N. The full InChI is InChI=1S/C28H35NO6Si/c1-5-13-33-28(32)26-24-21-16-18(30)11-12-20(21)22(25(26)27(31)34-14-15-36(2,3)4)17-23(24)29-35-19-9-7-6-8-10-19/h6-12,16,22,24-26,30H,5,13-15,17H2,1-4H3/b29-23+/t22?,24-,25?,26?/m1/s1.
What are the key properties of 10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,11E)-4-hydroxy-11-phenoxyiminotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate?
10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,11E)-4-hydroxy-11-phenoxyiminotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate has a molecular weight of 509.68 g/mol, XLogP of 5.48, 9 rotatable bonds, 1 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,11E)-4-hydroxy-11-phenoxyiminotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate is sourced from PubChem (CID 172946041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).