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

C30H39NO7Si — CID 72503387

IUPAC10-O-propyl 9-O-(2-trimethylsilylethyl) 4-hydroxy-11-(2-phenoxyethoxyimino)tricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate
SMILESCCCOC(=O)C1C2C(=NOCCOc3ccccc3)CC(c3ccc(O)cc32)C1C(=O)OCC[Si](C)(C)C
InChIInChI=1S/C30H39NO7Si/c1-5-13-36-30(34)28-26-23-18-20(32)11-12-22(23)24(27(28)29(33)37-16-17-39(2,3)4)19-25(26)31-38-15-14-35-21-9-7-6-8-10-21/h6-12,18,24,26-28,32H,5,13-17,19H2,1-4H3
InChIKeyPAOMYGLQYIBFHI-UHFFFAOYSA-N
MW553.73 g/mol
LogP5.50
Rot. Bonds12

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

10-O-propyl 9-O-(2-trimethylsilylethyl) 4-hydroxy-11-(2-phenoxyethoxyimino)tricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate (PubChem CID 72503387) has the molecular formula C30H39NO7Si and a molecular weight of 553.73 g/mol. Its IUPAC name is 10-O-propyl 9-O-(2-trimethylsilylethyl) 4-hydroxy-11-(2-phenoxyethoxyimino)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) 4-hydroxy-11-(2-phenoxyethoxyimino)tricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate
PubChem CID72503387
Molecular FormulaC30H39NO7Si
Molecular Weight553.73 g/mol
Exact Mass553.25
IUPAC Name10-O-propyl 9-O-(2-trimethylsilylethyl) 4-hydroxy-11-(2-phenoxyethoxyimino)tricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate
SMILESCCCOC(=O)C1C2C(=NOCCOc3ccccc3)CC(c3ccc(O)cc32)C1C(=O)OCC[Si](C)(C)C
InChIInChI=1S/C30H39NO7Si/c1-5-13-36-30(34)28-26-23-18-20(32)11-12-22(23)24(27(28)29(33)37-16-17-39(2,3)4)19-25(26)31-38-15-14-35-21-9-7-6-8-10-21/h6-12,18,24,26-28,32H,5,13-17,19H2,1-4H3
InChIKeyPAOMYGLQYIBFHI-UHFFFAOYSA-N
XLogP5.50
TPSA103.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.73
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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) 4-hydroxy-11-(2-phenoxyethoxyimino)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) 4-hydroxy-11-(2-phenoxyethoxyimino)tricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate (CID 72503387) is 10-O-propyl 9-O-(2-trimethylsilylethyl) 4-hydroxy-11-(2-phenoxyethoxyimino)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) 4-hydroxy-11-(2-phenoxyethoxyimino)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) 4-hydroxy-11-(2-phenoxyethoxyimino)tricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate is CCCOC(=O)C1C2C(=NOCCOc3ccccc3)CC(c3ccc(O)cc32)C1C(=O)OCC[Si](C)(C)C.
What is the InChIKey of 10-O-propyl 9-O-(2-trimethylsilylethyl) 4-hydroxy-11-(2-phenoxyethoxyimino)tricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate?
The InChIKey is PAOMYGLQYIBFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39NO7Si/c1-5-13-36-30(34)28-26-23-18-20(32)11-12-22(23)24(27(28)29(33)37-16-17-39(2,3)4)19-25(26)31-38-15-14-35-21-9-7-6-8-10-21/h6-12,18,24,26-28,32H,5,13-17,19H2,1-4H3.
What are the key properties of 10-O-propyl 9-O-(2-trimethylsilylethyl) 4-hydroxy-11-(2-phenoxyethoxyimino)tricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate?
10-O-propyl 9-O-(2-trimethylsilylethyl) 4-hydroxy-11-(2-phenoxyethoxyimino)tricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate has a molecular weight of 553.73 g/mol, XLogP of 5.50, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O-propyl 9-O-(2-trimethylsilylethyl) 4-hydroxy-11-(2-phenoxyethoxyimino)tricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate is sourced from PubChem (CID 72503387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).