diethyl 3-acetyloxy-4-[[3-[[4-acetyloxy-2,5-bis(ethoxycarbonyl)thiophen-3-yl]oxymethyl]phenyl]methoxy]thiophene-2,5-dicarboxylate

C32H34O14S2 — CID 132548974

IUPACdiethyl 3-acetyloxy-4-[[3-[[4-acetyloxy-2,5-bis(ethoxycarbonyl)thiophen-3-yl]oxymethyl]phenyl]methoxy]thiophene-2,5-dicarboxylate
SMILESCCOC(=O)c1sc(C(=O)OCC)c(OC(C)=O)c1OCc1cccc(COc2c(C(=O)OCC)sc(C(=O)OCC)c2OC(C)=O)c1
InChIInChI=1S/C32H34O14S2/c1-7-39-29(35)25-21(23(45-17(5)33)27(47-25)31(37)41-9-3)43-15-19-12-11-13-20(14-19)16-44-22-24(46-18(6)34)28(32(38)42-10-4)48-26(22)30(36)40-8-2/h11-14H,7-10,15-16H2,1-6H3
InChIKeyNENNRRBFKLTHDX-UHFFFAOYSA-N
MW706.74 g/mol
LogP5.53
Rot. Bonds16

About diethyl 3-acetyloxy-4-[[3-[[4-acetyloxy-2,5-bis(ethoxycarbonyl)thiophen-3-yl]oxymethyl]phenyl]methoxy]thiophene-2,5-dicarboxylate

diethyl 3-acetyloxy-4-[[3-[[4-acetyloxy-2,5-bis(ethoxycarbonyl)thiophen-3-yl]oxymethyl]phenyl]methoxy]thiophene-2,5-dicarboxylate (PubChem CID 132548974) has the molecular formula C32H34O14S2 and a molecular weight of 706.74 g/mol. Its IUPAC name is diethyl 3-acetyloxy-4-[[3-[[4-acetyloxy-2,5-bis(ethoxycarbonyl)thiophen-3-yl]oxymethyl]phenyl]methoxy]thiophene-2,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-acetyloxy-4-[[3-[[4-acetyloxy-2,5-bis(ethoxycarbonyl)thiophen-3-yl]oxymethyl]phenyl]methoxy]thiophene-2,5-dicarboxylate
PubChem CID132548974
Molecular FormulaC32H34O14S2
Molecular Weight706.74 g/mol
Exact Mass706.14
IUPAC Namediethyl 3-acetyloxy-4-[[3-[[4-acetyloxy-2,5-bis(ethoxycarbonyl)thiophen-3-yl]oxymethyl]phenyl]methoxy]thiophene-2,5-dicarboxylate
SMILESCCOC(=O)c1sc(C(=O)OCC)c(OC(C)=O)c1OCc1cccc(COc2c(C(=O)OCC)sc(C(=O)OCC)c2OC(C)=O)c1
InChIInChI=1S/C32H34O14S2/c1-7-39-29(35)25-21(23(45-17(5)33)27(47-25)31(37)41-9-3)43-15-19-12-11-13-20(14-19)16-44-22-24(46-18(6)34)28(32(38)42-10-4)48-26(22)30(36)40-8-2/h11-14H,7-10,15-16H2,1-6H3
InChIKeyNENNRRBFKLTHDX-UHFFFAOYSA-N
XLogP5.53
TPSA176.26 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500706.74
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

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
diethyl 3-hydroxy-4-phenylmethoxythiophene-2,5-dicarboxylate
CID 54676787
3,4-bis[(3-methylphenyl)methoxy]thiophene-2,5-dicarbonyl chloride
CID 102198331
dipropyl 3,4-diacetyloxythiophene-2,5-dicarboxylate
CID 12788782
[2-acetyloxy-4-[(2,6-dimethylphenoxy)methyl]phenyl] acetate
CID 141220884
diethyl 3,4-bis[(2,4,6-trimethylbenzoyl)oxy]thiophene-2,5-dicarboxylate
CID 4915846
ethyl 3,5-difluoro-4-phenylmethoxybenzoate
CID 165353841
ethyl 2-methylsulfanyl-6-phenylmethoxythieno[2,3-d][1,3]thiazole-5-carboxylate
CID 155310701
(2-methyl-6-phenylmethoxyphenyl) acetate
CID 67719682
[3-(hydroxymethyl)phenyl]methyl 2-acetyloxybenzoate
CID 57485100
ethyl 2-[6-ethoxycarbonyl-2,3,4-tris(phenylmethoxy)phenyl]-3,4,5-tris(phenylmethoxy)benzoate
CID 10396060
ethyl 2-methyl-6-phenylmethoxybenzoate
CID 67461909

Frequently Asked Questions

What is the IUPAC name of diethyl 3-acetyloxy-4-[[3-[[4-acetyloxy-2,5-bis(ethoxycarbonyl)thiophen-3-yl]oxymethyl]phenyl]methoxy]thiophene-2,5-dicarboxylate?
The IUPAC name of diethyl 3-acetyloxy-4-[[3-[[4-acetyloxy-2,5-bis(ethoxycarbonyl)thiophen-3-yl]oxymethyl]phenyl]methoxy]thiophene-2,5-dicarboxylate (CID 132548974) is diethyl 3-acetyloxy-4-[[3-[[4-acetyloxy-2,5-bis(ethoxycarbonyl)thiophen-3-yl]oxymethyl]phenyl]methoxy]thiophene-2,5-dicarboxylate.
What is the SMILES notation for diethyl 3-acetyloxy-4-[[3-[[4-acetyloxy-2,5-bis(ethoxycarbonyl)thiophen-3-yl]oxymethyl]phenyl]methoxy]thiophene-2,5-dicarboxylate?
The canonical SMILES for diethyl 3-acetyloxy-4-[[3-[[4-acetyloxy-2,5-bis(ethoxycarbonyl)thiophen-3-yl]oxymethyl]phenyl]methoxy]thiophene-2,5-dicarboxylate is CCOC(=O)c1sc(C(=O)OCC)c(OC(C)=O)c1OCc1cccc(COc2c(C(=O)OCC)sc(C(=O)OCC)c2OC(C)=O)c1.
What is the InChIKey of diethyl 3-acetyloxy-4-[[3-[[4-acetyloxy-2,5-bis(ethoxycarbonyl)thiophen-3-yl]oxymethyl]phenyl]methoxy]thiophene-2,5-dicarboxylate?
The InChIKey is NENNRRBFKLTHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34O14S2/c1-7-39-29(35)25-21(23(45-17(5)33)27(47-25)31(37)41-9-3)43-15-19-12-11-13-20(14-19)16-44-22-24(46-18(6)34)28(32(38)42-10-4)48-26(22)30(36)40-8-2/h11-14H,7-10,15-16H2,1-6H3.
What are the key properties of diethyl 3-acetyloxy-4-[[3-[[4-acetyloxy-2,5-bis(ethoxycarbonyl)thiophen-3-yl]oxymethyl]phenyl]methoxy]thiophene-2,5-dicarboxylate?
diethyl 3-acetyloxy-4-[[3-[[4-acetyloxy-2,5-bis(ethoxycarbonyl)thiophen-3-yl]oxymethyl]phenyl]methoxy]thiophene-2,5-dicarboxylate has a molecular weight of 706.74 g/mol, XLogP of 5.53, 16 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-acetyloxy-4-[[3-[[4-acetyloxy-2,5-bis(ethoxycarbonyl)thiophen-3-yl]oxymethyl]phenyl]methoxy]thiophene-2,5-dicarboxylate is sourced from PubChem (CID 132548974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).