ethyl (2S)-4-[ditert-butyl(hydroxy)silyl]oxy-2-methyl-5-oxofuran-2-carboxylate

C64H112O24Si4 — CID 139190546

IUPACethyl (2S)-4-[ditert-butyl(hydroxy)silyl]oxy-2-methyl-5-oxofuran-2-carboxylate
SMILESCCOC(=O)[C@]1(C)C=C(O[Si](O)(C(C)(C)C)C(C)(C)C)C(=O)O1.CCOC(=O)[C@]1(C)C=C(O[Si](O)(C(C)(C)C)C(C)(C)C)C(=O)O1.CCOC(=O)[C@]1(C)C=C(O[Si](O)(C(C)(C)C)C(C)(C)C)C(=O)O1.CCOC(=O)[C@]1(C)C=C(O[Si](O)(C(C)(C)C)C(C)(C)C)C(=O)O1
InChIInChI=1S/4C16H28O6Si/c4*1-9-20-13(18)16(8)10-11(12(17)21-16)22-23(19,14(2,3)4)15(5,6)7/h4*10,19H,9H2,1-8H3/t4*16-/m0000/s1
InChIKeyNDVNDNLBEIFDSX-QLTNYYLQSA-N
MW1377.92 g/mol
LogP11.20
Rot. Bonds16

About ethyl (2S)-4-[ditert-butyl(hydroxy)silyl]oxy-2-methyl-5-oxofuran-2-carboxylate

ethyl (2S)-4-[ditert-butyl(hydroxy)silyl]oxy-2-methyl-5-oxofuran-2-carboxylate (PubChem CID 139190546) has the molecular formula C64H112O24Si4 and a molecular weight of 1377.92 g/mol. Its IUPAC name is ethyl (2S)-4-[ditert-butyl(hydroxy)silyl]oxy-2-methyl-5-oxofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-4-[ditert-butyl(hydroxy)silyl]oxy-2-methyl-5-oxofuran-2-carboxylate
PubChem CID139190546
Molecular FormulaC64H112O24Si4
Molecular Weight1377.92 g/mol
Exact Mass1376.66
IUPAC Nameethyl (2S)-4-[ditert-butyl(hydroxy)silyl]oxy-2-methyl-5-oxofuran-2-carboxylate
SMILESCCOC(=O)[C@]1(C)C=C(O[Si](O)(C(C)(C)C)C(C)(C)C)C(=O)O1.CCOC(=O)[C@]1(C)C=C(O[Si](O)(C(C)(C)C)C(C)(C)C)C(=O)O1.CCOC(=O)[C@]1(C)C=C(O[Si](O)(C(C)(C)C)C(C)(C)C)C(=O)O1.CCOC(=O)[C@]1(C)C=C(O[Si](O)(C(C)(C)C)C(C)(C)C)C(=O)O1
InChIInChI=1S/4C16H28O6Si/c4*1-9-20-13(18)16(8)10-11(12(17)21-16)22-23(19,14(2,3)4)15(5,6)7/h4*10,19H,9H2,1-8H3/t4*16-/m0000/s1
InChIKeyNDVNDNLBEIFDSX-QLTNYYLQSA-N
XLogP11.20
TPSA328.24 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds16
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001377.92
LogP ≤ 511.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-4-[ditert-butyl(hydroxy)silyl]oxy-2-methyl-5-oxofuran-2-carboxylate?
The IUPAC name of ethyl (2S)-4-[ditert-butyl(hydroxy)silyl]oxy-2-methyl-5-oxofuran-2-carboxylate (CID 139190546) is ethyl (2S)-4-[ditert-butyl(hydroxy)silyl]oxy-2-methyl-5-oxofuran-2-carboxylate.
What is the SMILES notation for ethyl (2S)-4-[ditert-butyl(hydroxy)silyl]oxy-2-methyl-5-oxofuran-2-carboxylate?
The canonical SMILES for ethyl (2S)-4-[ditert-butyl(hydroxy)silyl]oxy-2-methyl-5-oxofuran-2-carboxylate is CCOC(=O)[C@]1(C)C=C(O[Si](O)(C(C)(C)C)C(C)(C)C)C(=O)O1.CCOC(=O)[C@]1(C)C=C(O[Si](O)(C(C)(C)C)C(C)(C)C)C(=O)O1.CCOC(=O)[C@]1(C)C=C(O[Si](O)(C(C)(C)C)C(C)(C)C)C(=O)O1.CCOC(=O)[C@]1(C)C=C(O[Si](O)(C(C)(C)C)C(C)(C)C)C(=O)O1.
What is the InChIKey of ethyl (2S)-4-[ditert-butyl(hydroxy)silyl]oxy-2-methyl-5-oxofuran-2-carboxylate?
The InChIKey is NDVNDNLBEIFDSX-QLTNYYLQSA-N. The full InChI is InChI=1S/4C16H28O6Si/c4*1-9-20-13(18)16(8)10-11(12(17)21-16)22-23(19,14(2,3)4)15(5,6)7/h4*10,19H,9H2,1-8H3/t4*16-/m0000/s1.
What are the key properties of ethyl (2S)-4-[ditert-butyl(hydroxy)silyl]oxy-2-methyl-5-oxofuran-2-carboxylate?
ethyl (2S)-4-[ditert-butyl(hydroxy)silyl]oxy-2-methyl-5-oxofuran-2-carboxylate has a molecular weight of 1377.92 g/mol, XLogP of 11.20, 16 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-4-[ditert-butyl(hydroxy)silyl]oxy-2-methyl-5-oxofuran-2-carboxylate is sourced from PubChem (CID 139190546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).