ethyl 4-acetyl-2-(1,3-benzodioxol-5-yl)-6-formyl-2-methylpyran-3-carboxylate

C19H18O7 — CID 177393906

IUPACethyl 4-acetyl-2-(1,3-benzodioxol-5-yl)-6-formyl-2-methylpyran-3-carboxylate
SMILESCCOC(=O)C1=C(C(C)=O)C=C(C=O)OC1(C)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H18O7/c1-4-23-18(22)17-14(11(2)21)8-13(9-20)26-19(17,3)12-5-6-15-16(7-12)25-10-24-15/h5-9H,4,10H2,1-3H3
InChIKeyQOXGAVCYTGYPQN-UHFFFAOYSA-N
MW358.35 g/mol
LogP2.19
Rot. Bonds5

About ethyl 4-acetyl-2-(1,3-benzodioxol-5-yl)-6-formyl-2-methylpyran-3-carboxylate

ethyl 4-acetyl-2-(1,3-benzodioxol-5-yl)-6-formyl-2-methylpyran-3-carboxylate (PubChem CID 177393906) has the molecular formula C19H18O7 and a molecular weight of 358.35 g/mol. Its IUPAC name is ethyl 4-acetyl-2-(1,3-benzodioxol-5-yl)-6-formyl-2-methylpyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-acetyl-2-(1,3-benzodioxol-5-yl)-6-formyl-2-methylpyran-3-carboxylate
PubChem CID177393906
Molecular FormulaC19H18O7
Molecular Weight358.35 g/mol
Exact Mass358.11
IUPAC Nameethyl 4-acetyl-2-(1,3-benzodioxol-5-yl)-6-formyl-2-methylpyran-3-carboxylate
SMILESCCOC(=O)C1=C(C(C)=O)C=C(C=O)OC1(C)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H18O7/c1-4-23-18(22)17-14(11(2)21)8-13(9-20)26-19(17,3)12-5-6-15-16(7-12)25-10-24-15/h5-9H,4,10H2,1-3H3
InChIKeyQOXGAVCYTGYPQN-UHFFFAOYSA-N
XLogP2.19
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[1-(1,3-benzodioxol-5-yl)cyclobutyl]methyl]pyrimidine-5-carboxylate
CID 158684057
ethyl 2-[[1-(1,3-benzodioxol-5-yl)cyclobutyl]amino]pyrimidine-5-carboxylate
CID 129033000
[6-(1,3-benzodioxol-5-yl)-6-methyl-5-oxo-2H-pyran-2-yl] ethyl carbonate
CID 14148544
ethyl 6-(1,3-benzodioxol-5-yl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4522614
(4-ethoxycarbonylphenyl)methyl 1,3-benzodioxole-5-carboxylate
CID 3926657
ethyl 4-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]benzoate
CID 113198969
ethyl 5-amino-2-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carboxylate
CID 66010372
diethyl 4-(1,3-benzodioxol-5-yl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 10761728
ethyl 3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-5-methylsulfanylfuran-2-carboxylate
CID 23255522
ethyl 2-[(4S)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7692011
ethyl (4R)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 702568
ethyl 4-(1,3-benzodioxol-5-yl)-3-methylbut-2-enoate
CID 151942297

Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetyl-2-(1,3-benzodioxol-5-yl)-6-formyl-2-methylpyran-3-carboxylate?
The IUPAC name of ethyl 4-acetyl-2-(1,3-benzodioxol-5-yl)-6-formyl-2-methylpyran-3-carboxylate (CID 177393906) is ethyl 4-acetyl-2-(1,3-benzodioxol-5-yl)-6-formyl-2-methylpyran-3-carboxylate.
What is the SMILES notation for ethyl 4-acetyl-2-(1,3-benzodioxol-5-yl)-6-formyl-2-methylpyran-3-carboxylate?
The canonical SMILES for ethyl 4-acetyl-2-(1,3-benzodioxol-5-yl)-6-formyl-2-methylpyran-3-carboxylate is CCOC(=O)C1=C(C(C)=O)C=C(C=O)OC1(C)c1ccc2c(c1)OCO2.
What is the InChIKey of ethyl 4-acetyl-2-(1,3-benzodioxol-5-yl)-6-formyl-2-methylpyran-3-carboxylate?
The InChIKey is QOXGAVCYTGYPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O7/c1-4-23-18(22)17-14(11(2)21)8-13(9-20)26-19(17,3)12-5-6-15-16(7-12)25-10-24-15/h5-9H,4,10H2,1-3H3.
What are the key properties of ethyl 4-acetyl-2-(1,3-benzodioxol-5-yl)-6-formyl-2-methylpyran-3-carboxylate?
ethyl 4-acetyl-2-(1,3-benzodioxol-5-yl)-6-formyl-2-methylpyran-3-carboxylate has a molecular weight of 358.35 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetyl-2-(1,3-benzodioxol-5-yl)-6-formyl-2-methylpyran-3-carboxylate is sourced from PubChem (CID 177393906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).