3-O-[[4-[(3-ethoxy-3-oxopropanoyl)oxymethyl]-2,5-dimethoxyphenyl]methyl] 1-O-ethyl propanedioate

C20H26O10 — CID 11201129

IUPAC3-O-[[4-[(3-ethoxy-3-oxopropanoyl)oxymethyl]-2,5-dimethoxyphenyl]methyl] 1-O-ethyl propanedioate
SMILESCCOC(=O)CC(=O)OCc1cc(OC)c(COC(=O)CC(=O)OCC)cc1OC
InChIInChI=1S/C20H26O10/c1-5-27-17(21)9-19(23)29-11-13-7-16(26-4)14(8-15(13)25-3)12-30-20(24)10-18(22)28-6-2/h7-8H,5-6,9-12H2,1-4H3
InChIKeyYNYBEBWYRQXGDW-UHFFFAOYSA-N
MW426.42 g/mol
LogP1.70
Rot. Bonds12

About 3-O-[[4-[(3-ethoxy-3-oxopropanoyl)oxymethyl]-2,5-dimethoxyphenyl]methyl] 1-O-ethyl propanedioate

3-O-[[4-[(3-ethoxy-3-oxopropanoyl)oxymethyl]-2,5-dimethoxyphenyl]methyl] 1-O-ethyl propanedioate (PubChem CID 11201129) has the molecular formula C20H26O10 and a molecular weight of 426.42 g/mol. Its IUPAC name is 3-O-[[4-[(3-ethoxy-3-oxopropanoyl)oxymethyl]-2,5-dimethoxyphenyl]methyl] 1-O-ethyl propanedioate.

Molecular Properties

Compound Name3-O-[[4-[(3-ethoxy-3-oxopropanoyl)oxymethyl]-2,5-dimethoxyphenyl]methyl] 1-O-ethyl propanedioate
PubChem CID11201129
Molecular FormulaC20H26O10
Molecular Weight426.42 g/mol
Exact Mass426.15
IUPAC Name3-O-[[4-[(3-ethoxy-3-oxopropanoyl)oxymethyl]-2,5-dimethoxyphenyl]methyl] 1-O-ethyl propanedioate
SMILESCCOC(=O)CC(=O)OCc1cc(OC)c(COC(=O)CC(=O)OCC)cc1OC
InChIInChI=1S/C20H26O10/c1-5-27-17(21)9-19(23)29-11-13-7-16(26-4)14(8-15(13)25-3)12-30-20(24)10-18(22)28-6-2/h7-8H,5-6,9-12H2,1-4H3
InChIKeyYNYBEBWYRQXGDW-UHFFFAOYSA-N
XLogP1.70
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-O-[[4-[(3-ethoxy-3-oxopropanoyl)oxymethyl]-2,5-dimethoxyphenyl]methyl] 1-O-ethyl propanedioate with MolForge

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Related Compounds

1-O-[[4-[(2-bromo-3-ethoxy-3-oxopropanoyl)oxymethyl]-2,5-dimethoxyphenyl]methyl] 3-O-ethyl 2-bromopropanedioate
CID 101230772
4-[[4-(3-carboxypropanoyloxymethyl)-2,5-dimethoxyphenyl]methoxy]-4-oxobutanoic acid
CID 14545006
ethyl 3-(2,4,5-trimethoxyphenyl)propanoate
CID 66702332
ethyl 2-(4-hydroxy-2-methoxyphenyl)acetate
CID 105463832
ethyl 4-(2,4-dimethoxyphenyl)-3-oxobutanoate
CID 45156317
ethyl 2-(4,5-dichloro-2-methoxyphenyl)acetate
CID 82553976
ethyl 3-[[1-(4-hydroxy-2,5-dimethoxyphenyl)-2-methylpropan-2-yl]amino]-3-oxopropanoate
CID 56651886
diethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate
CID 91497468
diethyl propanedioate;titanium
CID 174779178
diethyl propanedioate;ethane
CID 123991095
ethyl 2-(2-cyano-4-ethyl-5-methoxyphenyl)acetate
CID 134615010
ethyl 2-(4-fluoro-5-methoxy-2-methylphenyl)acetate
CID 171008387

Frequently Asked Questions

What is the IUPAC name of 3-O-[[4-[(3-ethoxy-3-oxopropanoyl)oxymethyl]-2,5-dimethoxyphenyl]methyl] 1-O-ethyl propanedioate?
The IUPAC name of 3-O-[[4-[(3-ethoxy-3-oxopropanoyl)oxymethyl]-2,5-dimethoxyphenyl]methyl] 1-O-ethyl propanedioate (CID 11201129) is 3-O-[[4-[(3-ethoxy-3-oxopropanoyl)oxymethyl]-2,5-dimethoxyphenyl]methyl] 1-O-ethyl propanedioate.
What is the SMILES notation for 3-O-[[4-[(3-ethoxy-3-oxopropanoyl)oxymethyl]-2,5-dimethoxyphenyl]methyl] 1-O-ethyl propanedioate?
The canonical SMILES for 3-O-[[4-[(3-ethoxy-3-oxopropanoyl)oxymethyl]-2,5-dimethoxyphenyl]methyl] 1-O-ethyl propanedioate is CCOC(=O)CC(=O)OCc1cc(OC)c(COC(=O)CC(=O)OCC)cc1OC.
What is the InChIKey of 3-O-[[4-[(3-ethoxy-3-oxopropanoyl)oxymethyl]-2,5-dimethoxyphenyl]methyl] 1-O-ethyl propanedioate?
The InChIKey is YNYBEBWYRQXGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O10/c1-5-27-17(21)9-19(23)29-11-13-7-16(26-4)14(8-15(13)25-3)12-30-20(24)10-18(22)28-6-2/h7-8H,5-6,9-12H2,1-4H3.
What are the key properties of 3-O-[[4-[(3-ethoxy-3-oxopropanoyl)oxymethyl]-2,5-dimethoxyphenyl]methyl] 1-O-ethyl propanedioate?
3-O-[[4-[(3-ethoxy-3-oxopropanoyl)oxymethyl]-2,5-dimethoxyphenyl]methyl] 1-O-ethyl propanedioate has a molecular weight of 426.42 g/mol, XLogP of 1.70, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[[4-[(3-ethoxy-3-oxopropanoyl)oxymethyl]-2,5-dimethoxyphenyl]methyl] 1-O-ethyl propanedioate is sourced from PubChem (CID 11201129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).