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

C23H32O5Si — CID 59059482

IUPAC10-O-propyl 9-O-(2-trimethylsilylethyl) (1S,9R,10R)-4-hydroxy-11-methylidenetricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate
SMILESC=C1CC2c3ccc(O)cc3[C@H]1[C@@H](C(=O)OCCC)[C@@H]2C(=O)OCC[Si](C)(C)C
InChIInChI=1S/C23H32O5Si/c1-6-9-27-23(26)21-19-14(2)12-17(16-8-7-15(24)13-18(16)19)20(21)22(25)28-10-11-29(3,4)5/h7-8,13,17,19-21,24H,2,6,9-12H2,1,3-5H3/t17?,19-,20+,21+/m0/s1
InChIKeyUIOIMWCFYPDQQX-BHKJNBGTSA-N
MW416.59 g/mol
LogP4.60
Rot. Bonds7

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

10-O-propyl 9-O-(2-trimethylsilylethyl) (1S,9R,10R)-4-hydroxy-11-methylidenetricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate (PubChem CID 59059482) has the molecular formula C23H32O5Si and a molecular weight of 416.59 g/mol. Its IUPAC name is 10-O-propyl 9-O-(2-trimethylsilylethyl) (1S,9R,10R)-4-hydroxy-11-methylidenetricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate.

Molecular Properties

Compound Name10-O-propyl 9-O-(2-trimethylsilylethyl) (1S,9R,10R)-4-hydroxy-11-methylidenetricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate
PubChem CID59059482
Molecular FormulaC23H32O5Si
Molecular Weight416.59 g/mol
Exact Mass416.20
IUPAC Name10-O-propyl 9-O-(2-trimethylsilylethyl) (1S,9R,10R)-4-hydroxy-11-methylidenetricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate
SMILESC=C1CC2c3ccc(O)cc3[C@H]1[C@@H](C(=O)OCCC)[C@@H]2C(=O)OCC[Si](C)(C)C
InChIInChI=1S/C23H32O5Si/c1-6-9-27-23(26)21-19-14(2)12-17(16-8-7-15(24)13-18(16)19)20(21)22(25)28-10-11-29(3,4)5/h7-8,13,17,19-21,24H,2,6,9-12H2,1,3-5H3/t17?,19-,20+,21+/m0/s1
InChIKeyUIOIMWCFYPDQQX-BHKJNBGTSA-N
XLogP4.60
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 10-O-propyl 9-O-(2-trimethylsilylethyl) (1S,9R,10R)-4-hydroxy-11-methylidenetricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 10-O-propyl 9-O-(2-trimethylsilylethyl) (1S,9R,10R)-4-hydroxy-11-methylidenetricyclo[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) (1S,9R,10R)-4-hydroxy-11-methylidenetricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate (CID 59059482) is 10-O-propyl 9-O-(2-trimethylsilylethyl) (1S,9R,10R)-4-hydroxy-11-methylidenetricyclo[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) (1S,9R,10R)-4-hydroxy-11-methylidenetricyclo[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) (1S,9R,10R)-4-hydroxy-11-methylidenetricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate is C=C1CC2c3ccc(O)cc3[C@H]1[C@@H](C(=O)OCCC)[C@@H]2C(=O)OCC[Si](C)(C)C.
What is the InChIKey of 10-O-propyl 9-O-(2-trimethylsilylethyl) (1S,9R,10R)-4-hydroxy-11-methylidenetricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate?
The InChIKey is UIOIMWCFYPDQQX-BHKJNBGTSA-N. The full InChI is InChI=1S/C23H32O5Si/c1-6-9-27-23(26)21-19-14(2)12-17(16-8-7-15(24)13-18(16)19)20(21)22(25)28-10-11-29(3,4)5/h7-8,13,17,19-21,24H,2,6,9-12H2,1,3-5H3/t17?,19-,20+,21+/m0/s1.
What are the key properties of 10-O-propyl 9-O-(2-trimethylsilylethyl) (1S,9R,10R)-4-hydroxy-11-methylidenetricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate?
10-O-propyl 9-O-(2-trimethylsilylethyl) (1S,9R,10R)-4-hydroxy-11-methylidenetricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate has a molecular weight of 416.59 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O-propyl 9-O-(2-trimethylsilylethyl) (1S,9R,10R)-4-hydroxy-11-methylidenetricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate is sourced from PubChem (CID 59059482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).