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

C31H48O6Si — CID 59059493

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

10-O-dodecyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R)-4-hydroxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate (PubChem CID 59059493) has the molecular formula C31H48O6Si and a molecular weight of 544.81 g/mol. Its IUPAC name is 10-O-dodecyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R)-4-hydroxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate.

Molecular Properties

• Compound Name: 10-O-dodecyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R)-4-hydroxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate
• PubChem CID: 59059493
• Molecular Formula: C31H48O6Si
• Molecular Weight: 544.81 g/mol
• Exact Mass: 544.32
• IUPAC Name: 10-O-dodecyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R)-4-hydroxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate
• SMILES: CCCCCCCCCCCCOC(=O)[C@H]1[C@H](C(=O)OCC[Si](C)(C)C)C2CC(=O)[C@H]1c1cc(O)ccc12
• InChI: InChI=1S/C31H48O6Si/c1-5-6-7-8-9-10-11-12-13-14-17-36-31(35)29-27-24-20-22(32)15-16-23(24)25(21-26(27)33)28(29)30(34)37-18-19-38(2,3)4/h15-16,20,25,27-29,32H,5-14,17-19,21H2,1-4H3/t25?,27-,28-,29-/m1/s1
• InChIKey: NVHRQTIKRJJQHW-VZXWBTEVSA-N
• XLogP: 7.12
• TPSA: 89.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.81
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-O-dodecyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R)-4-hydroxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate?

The IUPAC name of 10-O-dodecyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R)-4-hydroxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate (CID 59059493) is 10-O-dodecyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R)-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-dodecyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R)-4-hydroxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate?

The canonical SMILES for 10-O-dodecyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R)-4-hydroxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate is CCCCCCCCCCCCOC(=O)[C@H]1[C@H](C(=O)OCC[Si](C)(C)C)C2CC(=O)[C@H]1c1cc(O)ccc12.

What is the InChIKey of 10-O-dodecyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R)-4-hydroxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate?

The InChIKey is NVHRQTIKRJJQHW-VZXWBTEVSA-N. The full InChI is InChI=1S/C31H48O6Si/c1-5-6-7-8-9-10-11-12-13-14-17-36-31(35)29-27-24-20-22(32)15-16-23(24)25(21-26(27)33)28(29)30(34)37-18-19-38(2,3)4/h15-16,20,25,27-29,32H,5-14,17-19,21H2,1-4H3/t25?,27-,28-,29-/m1/s1.

What are the key properties of 10-O-dodecyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R)-4-hydroxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate?

10-O-dodecyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R)-4-hydroxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate has a molecular weight of 544.81 g/mol, XLogP of 7.12, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 10-O-dodecyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R)-4-hydroxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate is sourced from PubChem (CID 59059493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).