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

C24H50O5Si4 — CID 101486300

IUPACethyl (1S,2R,3R)-2-[bis(trimethylsilyl)-trimethylsilyloxysilyl]-2-tert-butyl-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)/C=C/[C@@H]1[C@@H](C(=O)OCC)[C@]1(C(C)(C)C)[Si](O[Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C
InChIInChI=1S/C24H50O5Si4/c1-15-27-20(25)18-17-19-21(22(26)28-16-2)24(19,23(3,4)5)33(31(9,10)11,32(12,13)14)29-30(6,7)8/h17-19,21H,15-16H2,1-14H3/b18-17+/t19-,21+,24-/m1/s1
InChIKeyDCWONQYOOAHRBI-CUMMRIQHSA-N
MW531.00 g/mol
LogP6.33
Rot. Bonds10

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

ethyl (1S,2R,3R)-2-[bis(trimethylsilyl)-trimethylsilyloxysilyl]-2-tert-butyl-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclopropane-1-carboxylate (PubChem CID 101486300) has the molecular formula C24H50O5Si4 and a molecular weight of 531.00 g/mol. Its IUPAC name is ethyl (1S,2R,3R)-2-[bis(trimethylsilyl)-trimethylsilyloxysilyl]-2-tert-butyl-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,3R)-2-[bis(trimethylsilyl)-trimethylsilyloxysilyl]-2-tert-butyl-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclopropane-1-carboxylate
PubChem CID101486300
Molecular FormulaC24H50O5Si4
Molecular Weight531.00 g/mol
Exact Mass530.27
IUPAC Nameethyl (1S,2R,3R)-2-[bis(trimethylsilyl)-trimethylsilyloxysilyl]-2-tert-butyl-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)/C=C/[C@@H]1[C@@H](C(=O)OCC)[C@]1(C(C)(C)C)[Si](O[Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C
InChIInChI=1S/C24H50O5Si4/c1-15-27-20(25)18-17-19-21(22(26)28-16-2)24(19,23(3,4)5)33(31(9,10)11,32(12,13)14)29-30(6,7)8/h17-19,21H,15-16H2,1-14H3/b18-17+/t19-,21+,24-/m1/s1
InChIKeyDCWONQYOOAHRBI-CUMMRIQHSA-N
XLogP6.33
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.00
LogP ≤ 56.33
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 (1S,2R,3R)-2-[bis(trimethylsilyl)-trimethylsilyloxysilyl]-2-tert-butyl-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclopropane-1-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 2-[(E)-4-butoxy-4-oxobut-2-enyl]-1,2,3,3-tetramethylcyclopropane-1-carboxylate
CID 134973566
ethyl (E)-3-[(1S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethylcyclopropyl]prop-2-enoate
CID 135031674
bis(3,5,5-trimethylhexyl) (E)-oct-2-enedioate
CID 59791284
ethyl (2E)-4,4,5-trimethylhepta-2,6-dienoate;ethyl 4,4,5-trimethylhept-6-enoate
CID 161477638
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
ethyl (E,4R)-4-[(1R,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]pent-2-enoate
CID 102463824
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 (1S,2R,3R)-2-[bis(trimethylsilyl)-trimethylsilyloxysilyl]-2-tert-butyl-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl (1S,2R,3R)-2-[bis(trimethylsilyl)-trimethylsilyloxysilyl]-2-tert-butyl-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclopropane-1-carboxylate (CID 101486300) is ethyl (1S,2R,3R)-2-[bis(trimethylsilyl)-trimethylsilyloxysilyl]-2-tert-butyl-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl (1S,2R,3R)-2-[bis(trimethylsilyl)-trimethylsilyloxysilyl]-2-tert-butyl-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl (1S,2R,3R)-2-[bis(trimethylsilyl)-trimethylsilyloxysilyl]-2-tert-butyl-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclopropane-1-carboxylate is CCOC(=O)/C=C/[C@@H]1[C@@H](C(=O)OCC)[C@]1(C(C)(C)C)[Si](O[Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C.
What is the InChIKey of ethyl (1S,2R,3R)-2-[bis(trimethylsilyl)-trimethylsilyloxysilyl]-2-tert-butyl-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclopropane-1-carboxylate?
The InChIKey is DCWONQYOOAHRBI-CUMMRIQHSA-N. The full InChI is InChI=1S/C24H50O5Si4/c1-15-27-20(25)18-17-19-21(22(26)28-16-2)24(19,23(3,4)5)33(31(9,10)11,32(12,13)14)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 (1S,2R,3R)-2-[bis(trimethylsilyl)-trimethylsilyloxysilyl]-2-tert-butyl-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclopropane-1-carboxylate?
ethyl (1S,2R,3R)-2-[bis(trimethylsilyl)-trimethylsilyloxysilyl]-2-tert-butyl-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclopropane-1-carboxylate has a molecular weight of 531.00 g/mol, XLogP of 6.33, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,3R)-2-[bis(trimethylsilyl)-trimethylsilyloxysilyl]-2-tert-butyl-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 101486300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).