diethyl 3-[[3-[[2,5-bis(ethoxycarbonyl)-4-tri(propan-2-yl)silyloxythiophen-3-yl]oxymethyl]phenyl]methoxy]-4-tri(propan-2-yl)silyloxythiophene-2,5-dicarboxylate

C46H70O12S2Si2 — CID 132548972

IUPACdiethyl 3-[[3-[[2,5-bis(ethoxycarbonyl)-4-tri(propan-2-yl)silyloxythiophen-3-yl]oxymethyl]phenyl]methoxy]-4-tri(propan-2-yl)silyloxythiophene-2,5-dicarboxylate
SMILESCCOC(=O)c1sc(C(=O)OCC)c(O[Si](C(C)C)(C(C)C)C(C)C)c1OCc1cccc(COc2c(C(=O)OCC)sc(C(=O)OCC)c2O[Si](C(C)C)(C(C)C)C(C)C)c1
InChIInChI=1S/C46H70O12S2Si2/c1-17-51-43(47)39-35(37(41(59-39)45(49)53-19-3)57-61(27(5)6,28(7)8)29(9)10)55-25-33-22-21-23-34(24-33)26-56-36-38(58-62(30(11)12,31(13)14)32(15)16)42(46(50)54-20-4)60-40(36)44(48)52-18-2/h21-24,27-32H,17-20,25-26H2,1-16H3
InChIKeyPOUBTNOJEMJWRO-UHFFFAOYSA-N
MW935.36 g/mol
LogP12.78
Rot. Bonds24

About diethyl 3-[[3-[[2,5-bis(ethoxycarbonyl)-4-tri(propan-2-yl)silyloxythiophen-3-yl]oxymethyl]phenyl]methoxy]-4-tri(propan-2-yl)silyloxythiophene-2,5-dicarboxylate

diethyl 3-[[3-[[2,5-bis(ethoxycarbonyl)-4-tri(propan-2-yl)silyloxythiophen-3-yl]oxymethyl]phenyl]methoxy]-4-tri(propan-2-yl)silyloxythiophene-2,5-dicarboxylate (PubChem CID 132548972) has the molecular formula C46H70O12S2Si2 and a molecular weight of 935.36 g/mol. Its IUPAC name is diethyl 3-[[3-[[2,5-bis(ethoxycarbonyl)-4-tri(propan-2-yl)silyloxythiophen-3-yl]oxymethyl]phenyl]methoxy]-4-tri(propan-2-yl)silyloxythiophene-2,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-[[3-[[2,5-bis(ethoxycarbonyl)-4-tri(propan-2-yl)silyloxythiophen-3-yl]oxymethyl]phenyl]methoxy]-4-tri(propan-2-yl)silyloxythiophene-2,5-dicarboxylate
PubChem CID132548972
Molecular FormulaC46H70O12S2Si2
Molecular Weight935.36 g/mol
Exact Mass934.38
IUPAC Namediethyl 3-[[3-[[2,5-bis(ethoxycarbonyl)-4-tri(propan-2-yl)silyloxythiophen-3-yl]oxymethyl]phenyl]methoxy]-4-tri(propan-2-yl)silyloxythiophene-2,5-dicarboxylate
SMILESCCOC(=O)c1sc(C(=O)OCC)c(O[Si](C(C)C)(C(C)C)C(C)C)c1OCc1cccc(COc2c(C(=O)OCC)sc(C(=O)OCC)c2O[Si](C(C)C)(C(C)C)C(C)C)c1
InChIInChI=1S/C46H70O12S2Si2/c1-17-51-43(47)39-35(37(41(59-39)45(49)53-19-3)57-61(27(5)6,28(7)8)29(9)10)55-25-33-22-21-23-34(24-33)26-56-36-38(58-62(30(11)12,31(13)14)32(15)16)42(46(50)54-20-4)60-40(36)44(48)52-18-2/h21-24,27-32H,17-20,25-26H2,1-16H3
InChIKeyPOUBTNOJEMJWRO-UHFFFAOYSA-N
XLogP12.78
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500935.36
LogP ≤ 512.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze diethyl 3-[[3-[[2,5-bis(ethoxycarbonyl)-4-tri(propan-2-yl)silyloxythiophen-3-yl]oxymethyl]phenyl]methoxy]-4-tri(propan-2-yl)silyloxythiophene-2,5-dicarboxylate with MolForge

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Related Compounds

diethyl 3-acetyloxy-4-[[3-[[4-acetyloxy-2,5-bis(ethoxycarbonyl)thiophen-3-yl]oxymethyl]phenyl]methoxy]thiophene-2,5-dicarboxylate
CID 132548974
diethyl 3-hydroxy-4-phenylmethoxythiophene-2,5-dicarboxylate
CID 54676787
3,4-bis[(3-methylphenyl)methoxy]thiophene-2,5-dicarbonyl chloride
CID 102198331
ethyl 2-methylsulfanyl-6-phenylmethoxythieno[2,3-d][1,3]thiazole-5-carboxylate
CID 155310701
ethyl 3,5-difluoro-4-phenylmethoxybenzoate
CID 165353841
2-O-benzyl 4-O-ethyl 5-(2-ethylbutanoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 28693754
ethyl 1-benzyl-2-tri(propan-2-yl)silyloxyindole-3-carboxylate
CID 10049503
ethyl 2-[6-ethoxycarbonyl-2,3,4-tris(phenylmethoxy)phenyl]-3,4,5-tris(phenylmethoxy)benzoate
CID 10396060
ethyl 2-[(3-methoxyphenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 53263563
ethyl 3-[[4-(2-amino-5-methyl-1,3-thiazol-4-yl)phenoxy]methyl]benzoate
CID 28856993
ethyl 5-phenylmethoxypyridazine-3-carboxylate
CID 137332806
ethyl 2-benzyl-4-methyl-1,3-thiazole-5-carboxylate
CID 7454215

Frequently Asked Questions

What is the IUPAC name of diethyl 3-[[3-[[2,5-bis(ethoxycarbonyl)-4-tri(propan-2-yl)silyloxythiophen-3-yl]oxymethyl]phenyl]methoxy]-4-tri(propan-2-yl)silyloxythiophene-2,5-dicarboxylate?
The IUPAC name of diethyl 3-[[3-[[2,5-bis(ethoxycarbonyl)-4-tri(propan-2-yl)silyloxythiophen-3-yl]oxymethyl]phenyl]methoxy]-4-tri(propan-2-yl)silyloxythiophene-2,5-dicarboxylate (CID 132548972) is diethyl 3-[[3-[[2,5-bis(ethoxycarbonyl)-4-tri(propan-2-yl)silyloxythiophen-3-yl]oxymethyl]phenyl]methoxy]-4-tri(propan-2-yl)silyloxythiophene-2,5-dicarboxylate.
What is the SMILES notation for diethyl 3-[[3-[[2,5-bis(ethoxycarbonyl)-4-tri(propan-2-yl)silyloxythiophen-3-yl]oxymethyl]phenyl]methoxy]-4-tri(propan-2-yl)silyloxythiophene-2,5-dicarboxylate?
The canonical SMILES for diethyl 3-[[3-[[2,5-bis(ethoxycarbonyl)-4-tri(propan-2-yl)silyloxythiophen-3-yl]oxymethyl]phenyl]methoxy]-4-tri(propan-2-yl)silyloxythiophene-2,5-dicarboxylate is CCOC(=O)c1sc(C(=O)OCC)c(O[Si](C(C)C)(C(C)C)C(C)C)c1OCc1cccc(COc2c(C(=O)OCC)sc(C(=O)OCC)c2O[Si](C(C)C)(C(C)C)C(C)C)c1.
What is the InChIKey of diethyl 3-[[3-[[2,5-bis(ethoxycarbonyl)-4-tri(propan-2-yl)silyloxythiophen-3-yl]oxymethyl]phenyl]methoxy]-4-tri(propan-2-yl)silyloxythiophene-2,5-dicarboxylate?
The InChIKey is POUBTNOJEMJWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H70O12S2Si2/c1-17-51-43(47)39-35(37(41(59-39)45(49)53-19-3)57-61(27(5)6,28(7)8)29(9)10)55-25-33-22-21-23-34(24-33)26-56-36-38(58-62(30(11)12,31(13)14)32(15)16)42(46(50)54-20-4)60-40(36)44(48)52-18-2/h21-24,27-32H,17-20,25-26H2,1-16H3.
What are the key properties of diethyl 3-[[3-[[2,5-bis(ethoxycarbonyl)-4-tri(propan-2-yl)silyloxythiophen-3-yl]oxymethyl]phenyl]methoxy]-4-tri(propan-2-yl)silyloxythiophene-2,5-dicarboxylate?
diethyl 3-[[3-[[2,5-bis(ethoxycarbonyl)-4-tri(propan-2-yl)silyloxythiophen-3-yl]oxymethyl]phenyl]methoxy]-4-tri(propan-2-yl)silyloxythiophene-2,5-dicarboxylate has a molecular weight of 935.36 g/mol, XLogP of 12.78, 24 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-[[3-[[2,5-bis(ethoxycarbonyl)-4-tri(propan-2-yl)silyloxythiophen-3-yl]oxymethyl]phenyl]methoxy]-4-tri(propan-2-yl)silyloxythiophene-2,5-dicarboxylate is sourced from PubChem (CID 132548972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).