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

C22H28O6Si — CID 20798843

IUPAC10-O-prop-2-enyl 9-O-(2-trimethylsilylethyl) 4-hydroxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate
SMILESC=CCOC(=O)C1C2C(=O)CC(c3ccc(O)cc32)C1C(=O)OCC[Si](C)(C)C
InChIInChI=1S/C22H28O6Si/c1-5-8-27-22(26)20-18-15-11-13(23)6-7-14(15)16(12-17(18)24)19(20)21(25)28-9-10-29(2,3)4/h5-7,11,16,18-20,23H,1,8-10,12H2,2-4H3
InChIKeyGDUZENNEBKADCK-UHFFFAOYSA-N
MW416.55 g/mol
LogP3.39
Rot. Bonds7

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

10-O-prop-2-enyl 9-O-(2-trimethylsilylethyl) 4-hydroxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate (PubChem CID 20798843) has the molecular formula C22H28O6Si and a molecular weight of 416.55 g/mol. Its IUPAC name is 10-O-prop-2-enyl 9-O-(2-trimethylsilylethyl) 4-hydroxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate.

Molecular Properties

Compound Name10-O-prop-2-enyl 9-O-(2-trimethylsilylethyl) 4-hydroxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate
PubChem CID20798843
Molecular FormulaC22H28O6Si
Molecular Weight416.55 g/mol
Exact Mass416.17
IUPAC Name10-O-prop-2-enyl 9-O-(2-trimethylsilylethyl) 4-hydroxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate
SMILESC=CCOC(=O)C1C2C(=O)CC(c3ccc(O)cc32)C1C(=O)OCC[Si](C)(C)C
InChIInChI=1S/C22H28O6Si/c1-5-8-27-22(26)20-18-15-11-13(23)6-7-14(15)16(12-17(18)24)19(20)21(25)28-9-10-29(2,3)4/h5-7,11,16,18-20,23H,1,8-10,12H2,2-4H3
InChIKeyGDUZENNEBKADCK-UHFFFAOYSA-N
XLogP3.39
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-O-prop-2-enyl 9-O-(2-trimethylsilylethyl) 4-hydroxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate?
The IUPAC name of 10-O-prop-2-enyl 9-O-(2-trimethylsilylethyl) 4-hydroxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate (CID 20798843) is 10-O-prop-2-enyl 9-O-(2-trimethylsilylethyl) 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-prop-2-enyl 9-O-(2-trimethylsilylethyl) 4-hydroxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate?
The canonical SMILES for 10-O-prop-2-enyl 9-O-(2-trimethylsilylethyl) 4-hydroxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate is C=CCOC(=O)C1C2C(=O)CC(c3ccc(O)cc32)C1C(=O)OCC[Si](C)(C)C.
What is the InChIKey of 10-O-prop-2-enyl 9-O-(2-trimethylsilylethyl) 4-hydroxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate?
The InChIKey is GDUZENNEBKADCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O6Si/c1-5-8-27-22(26)20-18-15-11-13(23)6-7-14(15)16(12-17(18)24)19(20)21(25)28-9-10-29(2,3)4/h5-7,11,16,18-20,23H,1,8-10,12H2,2-4H3.
What are the key properties of 10-O-prop-2-enyl 9-O-(2-trimethylsilylethyl) 4-hydroxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate?
10-O-prop-2-enyl 9-O-(2-trimethylsilylethyl) 4-hydroxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate has a molecular weight of 416.55 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O-prop-2-enyl 9-O-(2-trimethylsilylethyl) 4-hydroxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate is sourced from PubChem (CID 20798843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).