ethyl 2-oxo-4-(3,4,5-trimethoxyphenyl)oxolane-3-carboxylate

C16H20O7 — CID 119054760

IUPACethyl 2-oxo-4-(3,4,5-trimethoxyphenyl)oxolane-3-carboxylate
SMILESCCOC(=O)C1C(=O)OCC1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C16H20O7/c1-5-22-15(17)13-10(8-23-16(13)18)9-6-11(19-2)14(21-4)12(7-9)20-3/h6-7,10,13H,5,8H2,1-4H3
InChIKeyMJFATMGGXKBQHS-UHFFFAOYSA-N
MW324.33 g/mol
LogP1.53
Rot. Bonds6

About ethyl 2-oxo-4-(3,4,5-trimethoxyphenyl)oxolane-3-carboxylate

ethyl 2-oxo-4-(3,4,5-trimethoxyphenyl)oxolane-3-carboxylate (PubChem CID 119054760) has the molecular formula C16H20O7 and a molecular weight of 324.33 g/mol. Its IUPAC name is ethyl 2-oxo-4-(3,4,5-trimethoxyphenyl)oxolane-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-4-(3,4,5-trimethoxyphenyl)oxolane-3-carboxylate
PubChem CID119054760
Molecular FormulaC16H20O7
Molecular Weight324.33 g/mol
Exact Mass324.12
IUPAC Nameethyl 2-oxo-4-(3,4,5-trimethoxyphenyl)oxolane-3-carboxylate
SMILESCCOC(=O)C1C(=O)OCC1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C16H20O7/c1-5-22-15(17)13-10(8-23-16(13)18)9-6-11(19-2)14(21-4)12(7-9)20-3/h6-7,10,13H,5,8H2,1-4H3
InChIKeyMJFATMGGXKBQHS-UHFFFAOYSA-N
XLogP1.53
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-oxo-4-phenyl-6-(3,4,5-trimethoxyphenyl)cyclohex-3-ene-1-carboxylate
CID 71570355
(3R,4S)-4-(3,4-dimethoxyphenyl)-2-oxooxolane-3-carboxylic acid
CID 124747006
diethyl 4-methylidene-2-(3,4,5-trimethoxyphenyl)oxolane-3,3-dicarboxylate
CID 101161354
ethyl 4-(3-hydroxy-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate
CID 170994003
ethyl (4S)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 7909677
diethyl (4S,6S,7S)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 1024871
ethyl (4S)-6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1151109
ethyl (4R,5R)-6-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 41111274
ethyl (3S)-6,7-dimethoxy-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 125479982
ethyl 7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylate
CID 85323413
prop-2-enyl 4-methyl-2-oxo-6-(3,4,5-trimethoxyphenyl)-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921131
dimethyl (1S,2S,3R,4R)-3,4-bis(3,4,5-trimethoxyphenyl)cyclobutane-1,2-dicarboxylate
CID 122215201

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-4-(3,4,5-trimethoxyphenyl)oxolane-3-carboxylate?
The IUPAC name of ethyl 2-oxo-4-(3,4,5-trimethoxyphenyl)oxolane-3-carboxylate (CID 119054760) is ethyl 2-oxo-4-(3,4,5-trimethoxyphenyl)oxolane-3-carboxylate.
What is the SMILES notation for ethyl 2-oxo-4-(3,4,5-trimethoxyphenyl)oxolane-3-carboxylate?
The canonical SMILES for ethyl 2-oxo-4-(3,4,5-trimethoxyphenyl)oxolane-3-carboxylate is CCOC(=O)C1C(=O)OCC1c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of ethyl 2-oxo-4-(3,4,5-trimethoxyphenyl)oxolane-3-carboxylate?
The InChIKey is MJFATMGGXKBQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O7/c1-5-22-15(17)13-10(8-23-16(13)18)9-6-11(19-2)14(21-4)12(7-9)20-3/h6-7,10,13H,5,8H2,1-4H3.
What are the key properties of ethyl 2-oxo-4-(3,4,5-trimethoxyphenyl)oxolane-3-carboxylate?
ethyl 2-oxo-4-(3,4,5-trimethoxyphenyl)oxolane-3-carboxylate has a molecular weight of 324.33 g/mol, XLogP of 1.53, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-4-(3,4,5-trimethoxyphenyl)oxolane-3-carboxylate is sourced from PubChem (CID 119054760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).