ethyl 6-(1,3-benzodioxol-5-yl)-2-methyl-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-7-carboxylate

C19H20O6 — CID 134123121

IUPACethyl 6-(1,3-benzodioxol-5-yl)-2-methyl-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-7-carboxylate
SMILESCCOC(=O)C1C2=C(CC(C)O2)C(=O)CC1c1ccc2c(c1)OCO2
InChIInChI=1S/C19H20O6/c1-3-22-19(21)17-12(8-14(20)13-6-10(2)25-18(13)17)11-4-5-15-16(7-11)24-9-23-15/h4-5,7,10,12,17H,3,6,8-9H2,1-2H3
InChIKeyHRRZGXFKDARMKP-UHFFFAOYSA-N
MW344.36 g/mol
LogP2.71
Rot. Bonds3

About ethyl 6-(1,3-benzodioxol-5-yl)-2-methyl-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-7-carboxylate

ethyl 6-(1,3-benzodioxol-5-yl)-2-methyl-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-7-carboxylate (PubChem CID 134123121) has the molecular formula C19H20O6 and a molecular weight of 344.36 g/mol. Its IUPAC name is ethyl 6-(1,3-benzodioxol-5-yl)-2-methyl-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-7-carboxylate.

Molecular Properties

Compound Nameethyl 6-(1,3-benzodioxol-5-yl)-2-methyl-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-7-carboxylate
PubChem CID134123121
Molecular FormulaC19H20O6
Molecular Weight344.36 g/mol
Exact Mass344.13
IUPAC Nameethyl 6-(1,3-benzodioxol-5-yl)-2-methyl-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-7-carboxylate
SMILESCCOC(=O)C1C2=C(CC(C)O2)C(=O)CC1c1ccc2c(c1)OCO2
InChIInChI=1S/C19H20O6/c1-3-22-19(21)17-12(8-14(20)13-6-10(2)25-18(13)17)11-4-5-15-16(7-11)24-9-23-15/h4-5,7,10,12,17H,3,6,8-9H2,1-2H3
InChIKeyHRRZGXFKDARMKP-UHFFFAOYSA-N
XLogP2.71
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 6-(1,3-benzodioxol-5-yl)-2-methyl-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-7-carboxylate with MolForge

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Related Compounds

ethyl (2S,3S)-2-(1,3-benzodioxol-5-yl)-4-methylideneoxolane-3-carboxylate
CID 11460067
ethyl (2R,3R)-2-(1,3-benzodioxol-5-yl)-4-methylideneoxolane-3-carboxylate
CID 101351147
diethyl (1S,2S,3S,4R)-2-(1,3-benzodioxol-5-yl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 51394789
ethyl 4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate;propane
CID 142121307
ethyl 2-(1,3-benzodioxol-5-yl)cyclohex-3-ene-1-carboxylate
CID 71443761
ethyl 6-(1,3-benzodioxol-5-yl)-4-[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]-2-oxocyclohex-3-ene-1-carboxylate
CID 11812585
ethyl (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]pyrrolidine-3-carboxylate
CID 10620472
ethyl 6-(1,3-benzodioxol-5-yl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91414655
ethyl 4-(1,3-benzodioxol-5-yl)-1-(2-bromoethyl)-2-propylpyrrolidine-3-carboxylate
CID 22322720
ethyl (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(oxolan-2-yl)ethyl]pyrrolidine-3-carboxylate
CID 10594744
ethyl 6-(1,3-benzodioxol-5-yl)-2-oxo-3,4-dihydro-1H-naphthalene-1-carboxylate
CID 69264177
ethyl (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[(E)-2,2-dimethylpent-3-enyl]pyrrolidine-3-carboxylate
CID 10546391

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(1,3-benzodioxol-5-yl)-2-methyl-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-7-carboxylate?
The IUPAC name of ethyl 6-(1,3-benzodioxol-5-yl)-2-methyl-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-7-carboxylate (CID 134123121) is ethyl 6-(1,3-benzodioxol-5-yl)-2-methyl-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-7-carboxylate.
What is the SMILES notation for ethyl 6-(1,3-benzodioxol-5-yl)-2-methyl-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-7-carboxylate?
The canonical SMILES for ethyl 6-(1,3-benzodioxol-5-yl)-2-methyl-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-7-carboxylate is CCOC(=O)C1C2=C(CC(C)O2)C(=O)CC1c1ccc2c(c1)OCO2.
What is the InChIKey of ethyl 6-(1,3-benzodioxol-5-yl)-2-methyl-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-7-carboxylate?
The InChIKey is HRRZGXFKDARMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O6/c1-3-22-19(21)17-12(8-14(20)13-6-10(2)25-18(13)17)11-4-5-15-16(7-11)24-9-23-15/h4-5,7,10,12,17H,3,6,8-9H2,1-2H3.
What are the key properties of ethyl 6-(1,3-benzodioxol-5-yl)-2-methyl-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-7-carboxylate?
ethyl 6-(1,3-benzodioxol-5-yl)-2-methyl-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-7-carboxylate has a molecular weight of 344.36 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(1,3-benzodioxol-5-yl)-2-methyl-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-7-carboxylate is sourced from PubChem (CID 134123121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).