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

C16H28O6Si — CID 139190547

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
InChIInChI=1S/C16H28O6Si/c1-9-20-13(18)16(8)10-11(12(17)21-16)22-23(19,14(2,3)4)15(5,6)7/h10,19H,9H2,1-8H3/t16-/m0/s1
InChIKeyNTWLKTPSNBQKJP-INIZCTEOSA-N
MW344.48 g/mol
LogP2.80
Rot. Bonds4

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 139190547) has the molecular formula C16H28O6Si and a molecular weight of 344.48 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 CID139190547
Molecular FormulaC16H28O6Si
Molecular Weight344.48 g/mol
Exact Mass344.17
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
InChIInChI=1S/C16H28O6Si/c1-9-20-13(18)16(8)10-11(12(17)21-16)22-23(19,14(2,3)4)15(5,6)7/h10,19H,9H2,1-8H3/t16-/m0/s1
InChIKeyNTWLKTPSNBQKJP-INIZCTEOSA-N
XLogP2.80
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4-hydroxy-2-methyl-5-oxofuran-2-carboxylate
CID 13278104
ethyl (2S)-4-hydroxy-2-methyl-5-oxofuran-2-carboxylate
CID 11586411
ethyl (2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxofuran-2-carboxylate
CID 101773488
5-Ethoxycarbonyl-3-methyl-2-oxofuran-3-olate
CID 134939003
(5S)-5-ethoxycarbonyl-5-methyl-2-oxofuran-3-olate
CID 134959975
4-(Di-tert-butyl-hydroxy-silanyloxy)-2-methyl-5-oxo-2,5-dihydro-furan--2-carboxylic acid ethyl ester
CID 139190546
Ethyl 4-butoxy-2-methyl-5-oxofuran-2-carboxylate
CID 101842022
Ethyl 2-methyl-5-oxo-4-propan-2-yloxyfuran-2-carboxylate
CID 101842023
Dimethyl 2-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpent-2-enedioate
CID 56629940
5-O-(2-methylprop-2-enoyl) 1-O-(2-oxo-2-tributylsilyloxyethyl) 2-methylpent-2-enedioate
CID 91245627
Ethyl 4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxofuran-2-carboxylate
CID 11150746
Ethyl 4-(2-ethoxy-2-oxoethoxy)-2-methyl-5-oxofuran-2-carboxylate
CID 24813374

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 139190547) 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.
What is the InChIKey of ethyl (2S)-4-[ditert-butyl(hydroxy)silyl]oxy-2-methyl-5-oxofuran-2-carboxylate?
The InChIKey is NTWLKTPSNBQKJP-INIZCTEOSA-N. The full InChI is InChI=1S/C16H28O6Si/c1-9-20-13(18)16(8)10-11(12(17)21-16)22-23(19,14(2,3)4)15(5,6)7/h10,19H,9H2,1-8H3/t16-/m0/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 344.48 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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 139190547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).