methyl (3E,3aS,7aR)-4-oxo-3-(trimethylsilylmethylidene)-1,2,5,6,7,7a-hexahydroindene-3a-carboxylate

C15H24O3Si — CID 53475459

IUPACmethyl (3E,3aS,7aR)-4-oxo-3-(trimethylsilylmethylidene)-1,2,5,6,7,7a-hexahydroindene-3a-carboxylate
SMILESCOC(=O)[C@@]12C(=O)CCC[C@@H]1CC/C2=C\[Si](C)(C)C
InChIInChI=1S/C15H24O3Si/c1-18-14(17)15-11(6-5-7-13(15)16)8-9-12(15)10-19(2,3)4/h10-11H,5-9H2,1-4H3/b12-10+/t11-,15+/m1/s1
InChIKeyLJSOMJXQFCSSGB-HKHDYHSTSA-N
MW280.44 g/mol
LogP3.11
Rot. Bonds2

About methyl (3E,3aS,7aR)-4-oxo-3-(trimethylsilylmethylidene)-1,2,5,6,7,7a-hexahydroindene-3a-carboxylate

methyl (3E,3aS,7aR)-4-oxo-3-(trimethylsilylmethylidene)-1,2,5,6,7,7a-hexahydroindene-3a-carboxylate (PubChem CID 53475459) has the molecular formula C15H24O3Si and a molecular weight of 280.44 g/mol. Its IUPAC name is methyl (3E,3aS,7aR)-4-oxo-3-(trimethylsilylmethylidene)-1,2,5,6,7,7a-hexahydroindene-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3E,3aS,7aR)-4-oxo-3-(trimethylsilylmethylidene)-1,2,5,6,7,7a-hexahydroindene-3a-carboxylate
PubChem CID53475459
Molecular FormulaC15H24O3Si
Molecular Weight280.44 g/mol
Exact Mass280.15
IUPAC Namemethyl (3E,3aS,7aR)-4-oxo-3-(trimethylsilylmethylidene)-1,2,5,6,7,7a-hexahydroindene-3a-carboxylate
SMILESCOC(=O)[C@@]12C(=O)CCC[C@@H]1CC/C2=C\[Si](C)(C)C
InChIInChI=1S/C15H24O3Si/c1-18-14(17)15-11(6-5-7-13(15)16)8-9-12(15)10-19(2,3)4/h10-11H,5-9H2,1-4H3/b12-10+/t11-,15+/m1/s1
InChIKeyLJSOMJXQFCSSGB-HKHDYHSTSA-N
XLogP3.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.44
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3E,3aS,7aR)-4-oxo-3-(trimethylsilylmethylidene)-1,2,5,6,7,7a-hexahydroindene-3a-carboxylate?
The IUPAC name of methyl (3E,3aS,7aR)-4-oxo-3-(trimethylsilylmethylidene)-1,2,5,6,7,7a-hexahydroindene-3a-carboxylate (CID 53475459) is methyl (3E,3aS,7aR)-4-oxo-3-(trimethylsilylmethylidene)-1,2,5,6,7,7a-hexahydroindene-3a-carboxylate.
What is the SMILES notation for methyl (3E,3aS,7aR)-4-oxo-3-(trimethylsilylmethylidene)-1,2,5,6,7,7a-hexahydroindene-3a-carboxylate?
The canonical SMILES for methyl (3E,3aS,7aR)-4-oxo-3-(trimethylsilylmethylidene)-1,2,5,6,7,7a-hexahydroindene-3a-carboxylate is COC(=O)[C@@]12C(=O)CCC[C@@H]1CC/C2=C\[Si](C)(C)C.
What is the InChIKey of methyl (3E,3aS,7aR)-4-oxo-3-(trimethylsilylmethylidene)-1,2,5,6,7,7a-hexahydroindene-3a-carboxylate?
The InChIKey is LJSOMJXQFCSSGB-HKHDYHSTSA-N. The full InChI is InChI=1S/C15H24O3Si/c1-18-14(17)15-11(6-5-7-13(15)16)8-9-12(15)10-19(2,3)4/h10-11H,5-9H2,1-4H3/b12-10+/t11-,15+/m1/s1.
What are the key properties of methyl (3E,3aS,7aR)-4-oxo-3-(trimethylsilylmethylidene)-1,2,5,6,7,7a-hexahydroindene-3a-carboxylate?
methyl (3E,3aS,7aR)-4-oxo-3-(trimethylsilylmethylidene)-1,2,5,6,7,7a-hexahydroindene-3a-carboxylate has a molecular weight of 280.44 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3E,3aS,7aR)-4-oxo-3-(trimethylsilylmethylidene)-1,2,5,6,7,7a-hexahydroindene-3a-carboxylate is sourced from PubChem (CID 53475459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).