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

C23H32O6Si — CID 20798746

IUPAC10-O-propyl 9-O-(3-trimethylsilylpropyl) 4-hydroxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate
SMILESCCCOC(=O)C1C2C(=O)CC(c3ccc(O)cc32)C1C(=O)OCCC[Si](C)(C)C
InChIInChI=1S/C23H32O6Si/c1-5-9-28-23(27)21-19-16-12-14(24)7-8-15(16)17(13-18(19)25)20(21)22(26)29-10-6-11-30(2,3)4/h7-8,12,17,19-21,24H,5-6,9-11,13H2,1-4H3
InChIKeyLKMPYIABNGXFSQ-UHFFFAOYSA-N
MW432.59 g/mol
LogP4.00
Rot. Bonds8

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

10-O-propyl 9-O-(3-trimethylsilylpropyl) 4-hydroxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate (PubChem CID 20798746) has the molecular formula C23H32O6Si and a molecular weight of 432.59 g/mol. Its IUPAC name is 10-O-propyl 9-O-(3-trimethylsilylpropyl) 4-hydroxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate.

Molecular Properties

Compound Name10-O-propyl 9-O-(3-trimethylsilylpropyl) 4-hydroxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate
PubChem CID20798746
Molecular FormulaC23H32O6Si
Molecular Weight432.59 g/mol
Exact Mass432.20
IUPAC Name10-O-propyl 9-O-(3-trimethylsilylpropyl) 4-hydroxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate
SMILESCCCOC(=O)C1C2C(=O)CC(c3ccc(O)cc32)C1C(=O)OCCC[Si](C)(C)C
InChIInChI=1S/C23H32O6Si/c1-5-9-28-23(27)21-19-16-12-14(24)7-8-15(16)17(13-18(19)25)20(21)22(26)29-10-6-11-30(2,3)4/h7-8,12,17,19-21,24H,5-6,9-11,13H2,1-4H3
InChIKeyLKMPYIABNGXFSQ-UHFFFAOYSA-N
XLogP4.00
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 10-O-propyl 9-O-(3-trimethylsilylpropyl) 4-hydroxy-11-oxotricyclo[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-(3-trimethylsilylpropyl) 4-hydroxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate?
The IUPAC name of 10-O-propyl 9-O-(3-trimethylsilylpropyl) 4-hydroxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate (CID 20798746) is 10-O-propyl 9-O-(3-trimethylsilylpropyl) 4-hydroxy-11-oxotricyclo[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-(3-trimethylsilylpropyl) 4-hydroxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate?
The canonical SMILES for 10-O-propyl 9-O-(3-trimethylsilylpropyl) 4-hydroxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate is CCCOC(=O)C1C2C(=O)CC(c3ccc(O)cc32)C1C(=O)OCCC[Si](C)(C)C.
What is the InChIKey of 10-O-propyl 9-O-(3-trimethylsilylpropyl) 4-hydroxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate?
The InChIKey is LKMPYIABNGXFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O6Si/c1-5-9-28-23(27)21-19-16-12-14(24)7-8-15(16)17(13-18(19)25)20(21)22(26)29-10-6-11-30(2,3)4/h7-8,12,17,19-21,24H,5-6,9-11,13H2,1-4H3.
What are the key properties of 10-O-propyl 9-O-(3-trimethylsilylpropyl) 4-hydroxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate?
10-O-propyl 9-O-(3-trimethylsilylpropyl) 4-hydroxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate has a molecular weight of 432.59 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O-propyl 9-O-(3-trimethylsilylpropyl) 4-hydroxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate is sourced from PubChem (CID 20798746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).