methyl (3S,3aR,7R,7aR)-5-ethyl-3-methyl-1-oxo-7-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate

C16H26O5Si — CID 134980125

IUPACmethyl (3S,3aR,7R,7aR)-5-ethyl-3-methyl-1-oxo-7-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate
SMILESCCC1=C[C@@H](O[Si](C)(C)C)[C@@H]2C(=O)O[C@@H](C)[C@@H]2C1C(=O)OC
InChIInChI=1S/C16H26O5Si/c1-7-10-8-11(21-22(4,5)6)14-12(9(2)20-16(14)18)13(10)15(17)19-3/h8-9,11-14H,7H2,1-6H3/t9-,11+,12+,13?,14-/m0/s1
InChIKeyAEMDADGFZOAIQJ-DKSMRYRPSA-N
MW326.47 g/mol
LogP2.52
Rot. Bonds4

About methyl (3S,3aR,7R,7aR)-5-ethyl-3-methyl-1-oxo-7-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate

methyl (3S,3aR,7R,7aR)-5-ethyl-3-methyl-1-oxo-7-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate (PubChem CID 134980125) has the molecular formula C16H26O5Si and a molecular weight of 326.47 g/mol. Its IUPAC name is methyl (3S,3aR,7R,7aR)-5-ethyl-3-methyl-1-oxo-7-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate.

Molecular Properties

Compound Namemethyl (3S,3aR,7R,7aR)-5-ethyl-3-methyl-1-oxo-7-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate
PubChem CID134980125
Molecular FormulaC16H26O5Si
Molecular Weight326.47 g/mol
Exact Mass326.15
IUPAC Namemethyl (3S,3aR,7R,7aR)-5-ethyl-3-methyl-1-oxo-7-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate
SMILESCCC1=C[C@@H](O[Si](C)(C)C)[C@@H]2C(=O)O[C@@H](C)[C@@H]2C1C(=O)OC
InChIInChI=1S/C16H26O5Si/c1-7-10-8-11(21-22(4,5)6)14-12(9(2)20-16(14)18)13(10)15(17)19-3/h8-9,11-14H,7H2,1-6H3/t9-,11+,12+,13?,14-/m0/s1
InChIKeyAEMDADGFZOAIQJ-DKSMRYRPSA-N
XLogP2.52
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.47
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (3S,3aR,7R,7aR)-5-ethyl-3-methyl-1-oxo-7-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,3aR,7R,7aR)-5-ethyl-3-methyl-1-oxo-7-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate?
The IUPAC name of methyl (3S,3aR,7R,7aR)-5-ethyl-3-methyl-1-oxo-7-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate (CID 134980125) is methyl (3S,3aR,7R,7aR)-5-ethyl-3-methyl-1-oxo-7-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate.
What is the SMILES notation for methyl (3S,3aR,7R,7aR)-5-ethyl-3-methyl-1-oxo-7-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate?
The canonical SMILES for methyl (3S,3aR,7R,7aR)-5-ethyl-3-methyl-1-oxo-7-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate is CCC1=C[C@@H](O[Si](C)(C)C)[C@@H]2C(=O)O[C@@H](C)[C@@H]2C1C(=O)OC.
What is the InChIKey of methyl (3S,3aR,7R,7aR)-5-ethyl-3-methyl-1-oxo-7-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate?
The InChIKey is AEMDADGFZOAIQJ-DKSMRYRPSA-N. The full InChI is InChI=1S/C16H26O5Si/c1-7-10-8-11(21-22(4,5)6)14-12(9(2)20-16(14)18)13(10)15(17)19-3/h8-9,11-14H,7H2,1-6H3/t9-,11+,12+,13?,14-/m0/s1.
What are the key properties of methyl (3S,3aR,7R,7aR)-5-ethyl-3-methyl-1-oxo-7-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate?
methyl (3S,3aR,7R,7aR)-5-ethyl-3-methyl-1-oxo-7-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate has a molecular weight of 326.47 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,3aR,7R,7aR)-5-ethyl-3-methyl-1-oxo-7-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate is sourced from PubChem (CID 134980125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).