ethyl (2S,3R,4R)-4-tert-butyl-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1,1-bis(trimethylsilyl)-4-trimethylsilyloxysiletane-2-carboxylate

C24H50O5Si4 — CID 101486299

IUPACethyl (2S,3R,4R)-4-tert-butyl-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1,1-bis(trimethylsilyl)-4-trimethylsilyloxysiletane-2-carboxylate
SMILESCCOC(=O)/C=C/[C@@H]1[C@@H](C(=O)OCC)[Si]([Si](C)(C)C)([Si](C)(C)C)[C@@]1(O[Si](C)(C)C)C(C)(C)C
InChIInChI=1S/C24H50O5Si4/c1-15-27-20(25)18-17-19-21(22(26)28-16-2)33(31(9,10)11,32(12,13)14)24(19,23(3,4)5)29-30(6,7)8/h17-19,21H,15-16H2,1-14H3/b18-17+/t19-,21+,24-/m1/s1
InChIKeyOKQIPQQHLBMIJW-CUMMRIQHSA-N
MW531.00 g/mol
LogP6.13
Rot. Bonds9

About ethyl (2S,3R,4R)-4-tert-butyl-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1,1-bis(trimethylsilyl)-4-trimethylsilyloxysiletane-2-carboxylate

ethyl (2S,3R,4R)-4-tert-butyl-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1,1-bis(trimethylsilyl)-4-trimethylsilyloxysiletane-2-carboxylate (PubChem CID 101486299) has the molecular formula C24H50O5Si4 and a molecular weight of 531.00 g/mol. Its IUPAC name is ethyl (2S,3R,4R)-4-tert-butyl-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1,1-bis(trimethylsilyl)-4-trimethylsilyloxysiletane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R,4R)-4-tert-butyl-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1,1-bis(trimethylsilyl)-4-trimethylsilyloxysiletane-2-carboxylate
PubChem CID101486299
Molecular FormulaC24H50O5Si4
Molecular Weight531.00 g/mol
Exact Mass530.27
IUPAC Nameethyl (2S,3R,4R)-4-tert-butyl-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1,1-bis(trimethylsilyl)-4-trimethylsilyloxysiletane-2-carboxylate
SMILESCCOC(=O)/C=C/[C@@H]1[C@@H](C(=O)OCC)[Si]([Si](C)(C)C)([Si](C)(C)C)[C@@]1(O[Si](C)(C)C)C(C)(C)C
InChIInChI=1S/C24H50O5Si4/c1-15-27-20(25)18-17-19-21(22(26)28-16-2)33(31(9,10)11,32(12,13)14)24(19,23(3,4)5)29-30(6,7)8/h17-19,21H,15-16H2,1-14H3/b18-17+/t19-,21+,24-/m1/s1
InChIKeyOKQIPQQHLBMIJW-CUMMRIQHSA-N
XLogP6.13
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.00
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (2S,3R,4R)-4-tert-butyl-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1,1-bis(trimethylsilyl)-4-trimethylsilyloxysiletane-2-carboxylate with MolForge

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Related Compounds

(E) Ethyl-3-(2'-tertbutyl-3'-ethoxycarbonyl-2'-(1",1"-bistrimethylsilyl-2",2",2"-trimethyldisilanyl)cyclop-1'-yl)-prop-2-enoate
CID 139038320
ethyl (1S,2R,3R)-2-[bis(trimethylsilyl)-trimethylsilyloxysilyl]-2-tert-butyl-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclopropane-1-carboxylate
CID 101486300
methyl (4R)-4-tert-butyl-3-(3-ethoxy-3-oxoprop-1-enyl)-1,1-bis(trimethylsilyl)-4-trimethylsilyloxysiletane-2-carboxylate
CID 177423218

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R,4R)-4-tert-butyl-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1,1-bis(trimethylsilyl)-4-trimethylsilyloxysiletane-2-carboxylate?
The IUPAC name of ethyl (2S,3R,4R)-4-tert-butyl-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1,1-bis(trimethylsilyl)-4-trimethylsilyloxysiletane-2-carboxylate (CID 101486299) is ethyl (2S,3R,4R)-4-tert-butyl-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1,1-bis(trimethylsilyl)-4-trimethylsilyloxysiletane-2-carboxylate.
What is the SMILES notation for ethyl (2S,3R,4R)-4-tert-butyl-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1,1-bis(trimethylsilyl)-4-trimethylsilyloxysiletane-2-carboxylate?
The canonical SMILES for ethyl (2S,3R,4R)-4-tert-butyl-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1,1-bis(trimethylsilyl)-4-trimethylsilyloxysiletane-2-carboxylate is CCOC(=O)/C=C/[C@@H]1[C@@H](C(=O)OCC)[Si]([Si](C)(C)C)([Si](C)(C)C)[C@@]1(O[Si](C)(C)C)C(C)(C)C.
What is the InChIKey of ethyl (2S,3R,4R)-4-tert-butyl-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1,1-bis(trimethylsilyl)-4-trimethylsilyloxysiletane-2-carboxylate?
The InChIKey is OKQIPQQHLBMIJW-CUMMRIQHSA-N. The full InChI is InChI=1S/C24H50O5Si4/c1-15-27-20(25)18-17-19-21(22(26)28-16-2)33(31(9,10)11,32(12,13)14)24(19,23(3,4)5)29-30(6,7)8/h17-19,21H,15-16H2,1-14H3/b18-17+/t19-,21+,24-/m1/s1.
What are the key properties of ethyl (2S,3R,4R)-4-tert-butyl-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1,1-bis(trimethylsilyl)-4-trimethylsilyloxysiletane-2-carboxylate?
ethyl (2S,3R,4R)-4-tert-butyl-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1,1-bis(trimethylsilyl)-4-trimethylsilyloxysiletane-2-carboxylate has a molecular weight of 531.00 g/mol, XLogP of 6.13, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R,4R)-4-tert-butyl-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1,1-bis(trimethylsilyl)-4-trimethylsilyloxysiletane-2-carboxylate is sourced from PubChem (CID 101486299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).