diethyl (2S,3R,4R)-4-(tributylstannylmethyl)-2-trimethylsilyl-1-oxaspiro[2.4]heptane-6,6-dicarboxylate

C28H54O5SiSn — CID 177453522

IUPACdiethyl (2S,3R,4R)-4-(tributylstannylmethyl)-2-trimethylsilyl-1-oxaspiro[2.4]heptane-6,6-dicarboxylate
SMILESCCCC[Sn](CCCC)(CCCC)C[C@@H]1CC(C(=O)OCC)(C(=O)OCC)C[C@@]12O[C@H]2[Si](C)(C)C
InChIInChI=1S/C16H27O5Si.3C4H9.Sn/c1-7-19-12(17)15(13(18)20-8-2)9-11(3)16(10-15)14(21-16)22(4,5)6;3*1-3-4-2;/h11,14H,3,7-10H2,1-2,4-6H3;3*1,3-4H2,2H3;/t11-,14+,16-;;;;/m1..../s1
InChIKeyZCHMVCPIDQRINL-RVIICKPQSA-N
MW617.53 g/mol
LogP7.37
Rot. Bonds16

About diethyl (2S,3R,4R)-4-(tributylstannylmethyl)-2-trimethylsilyl-1-oxaspiro[2.4]heptane-6,6-dicarboxylate

diethyl (2S,3R,4R)-4-(tributylstannylmethyl)-2-trimethylsilyl-1-oxaspiro[2.4]heptane-6,6-dicarboxylate (PubChem CID 177453522) has the molecular formula C28H54O5SiSn and a molecular weight of 617.53 g/mol. Its IUPAC name is diethyl (2S,3R,4R)-4-(tributylstannylmethyl)-2-trimethylsilyl-1-oxaspiro[2.4]heptane-6,6-dicarboxylate.

Molecular Properties

Compound Namediethyl (2S,3R,4R)-4-(tributylstannylmethyl)-2-trimethylsilyl-1-oxaspiro[2.4]heptane-6,6-dicarboxylate
PubChem CID177453522
Molecular FormulaC28H54O5SiSn
Molecular Weight617.53 g/mol
Exact Mass618.28
IUPAC Namediethyl (2S,3R,4R)-4-(tributylstannylmethyl)-2-trimethylsilyl-1-oxaspiro[2.4]heptane-6,6-dicarboxylate
SMILESCCCC[Sn](CCCC)(CCCC)C[C@@H]1CC(C(=O)OCC)(C(=O)OCC)C[C@@]12O[C@H]2[Si](C)(C)C
InChIInChI=1S/C16H27O5Si.3C4H9.Sn/c1-7-19-12(17)15(13(18)20-8-2)9-11(3)16(10-15)14(21-16)22(4,5)6;3*1-3-4-2;/h11,14H,3,7-10H2,1-2,4-6H3;3*1,3-4H2,2H3;/t11-,14+,16-;;;;/m1..../s1
InChIKeyZCHMVCPIDQRINL-RVIICKPQSA-N
XLogP7.37
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.53
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl (2S,3R,4R)-4-(tributylstannylmethyl)-2-trimethylsilyl-1-oxaspiro[2.4]heptane-6,6-dicarboxylate?
The IUPAC name of diethyl (2S,3R,4R)-4-(tributylstannylmethyl)-2-trimethylsilyl-1-oxaspiro[2.4]heptane-6,6-dicarboxylate (CID 177453522) is diethyl (2S,3R,4R)-4-(tributylstannylmethyl)-2-trimethylsilyl-1-oxaspiro[2.4]heptane-6,6-dicarboxylate.
What is the SMILES notation for diethyl (2S,3R,4R)-4-(tributylstannylmethyl)-2-trimethylsilyl-1-oxaspiro[2.4]heptane-6,6-dicarboxylate?
The canonical SMILES for diethyl (2S,3R,4R)-4-(tributylstannylmethyl)-2-trimethylsilyl-1-oxaspiro[2.4]heptane-6,6-dicarboxylate is CCCC[Sn](CCCC)(CCCC)C[C@@H]1CC(C(=O)OCC)(C(=O)OCC)C[C@@]12O[C@H]2[Si](C)(C)C.
What is the InChIKey of diethyl (2S,3R,4R)-4-(tributylstannylmethyl)-2-trimethylsilyl-1-oxaspiro[2.4]heptane-6,6-dicarboxylate?
The InChIKey is ZCHMVCPIDQRINL-RVIICKPQSA-N. The full InChI is InChI=1S/C16H27O5Si.3C4H9.Sn/c1-7-19-12(17)15(13(18)20-8-2)9-11(3)16(10-15)14(21-16)22(4,5)6;3*1-3-4-2;/h11,14H,3,7-10H2,1-2,4-6H3;3*1,3-4H2,2H3;/t11-,14+,16-;;;;/m1..../s1.
What are the key properties of diethyl (2S,3R,4R)-4-(tributylstannylmethyl)-2-trimethylsilyl-1-oxaspiro[2.4]heptane-6,6-dicarboxylate?
diethyl (2S,3R,4R)-4-(tributylstannylmethyl)-2-trimethylsilyl-1-oxaspiro[2.4]heptane-6,6-dicarboxylate has a molecular weight of 617.53 g/mol, XLogP of 7.37, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S,3R,4R)-4-(tributylstannylmethyl)-2-trimethylsilyl-1-oxaspiro[2.4]heptane-6,6-dicarboxylate is sourced from PubChem (CID 177453522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).