ethyl 5-[(6-formyl-4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate

C17H19NO8 — CID 16767172

IUPACethyl 5-[(6-formyl-4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)C1=NOC(Cc2c(C=O)c(OC)c3c(c2OC)OCO3)C1
InChIInChI=1S/C17H19NO8/c1-4-23-17(20)12-6-9(26-18-12)5-10-11(7-19)14(22-3)16-15(13(10)21-2)24-8-25-16/h7,9H,4-6,8H2,1-3H3
InChIKeyGIBKSLLHUFHDOK-UHFFFAOYSA-N
MW365.34 g/mol
LogP1.50
Rot. Bonds7

About ethyl 5-[(6-formyl-4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate

ethyl 5-[(6-formyl-4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate (PubChem CID 16767172) has the molecular formula C17H19NO8 and a molecular weight of 365.34 g/mol. Its IUPAC name is ethyl 5-[(6-formyl-4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(6-formyl-4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
PubChem CID16767172
Molecular FormulaC17H19NO8
Molecular Weight365.34 g/mol
Exact Mass365.11
IUPAC Nameethyl 5-[(6-formyl-4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)C1=NOC(Cc2c(C=O)c(OC)c3c(c2OC)OCO3)C1
InChIInChI=1S/C17H19NO8/c1-4-23-17(20)12-6-9(26-18-12)5-10-11(7-19)14(22-3)16-15(13(10)21-2)24-8-25-16/h7,9H,4-6,8H2,1-3H3
InChIKeyGIBKSLLHUFHDOK-UHFFFAOYSA-N
XLogP1.50
TPSA101.88 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.34
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(6-formyl-4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-[(6-formyl-4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate (CID 16767172) is ethyl 5-[(6-formyl-4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(6-formyl-4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-[(6-formyl-4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate is CCOC(=O)C1=NOC(Cc2c(C=O)c(OC)c3c(c2OC)OCO3)C1.
What is the InChIKey of ethyl 5-[(6-formyl-4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate?
The InChIKey is GIBKSLLHUFHDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO8/c1-4-23-17(20)12-6-9(26-18-12)5-10-11(7-19)14(22-3)16-15(13(10)21-2)24-8-25-16/h7,9H,4-6,8H2,1-3H3.
What are the key properties of ethyl 5-[(6-formyl-4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate?
ethyl 5-[(6-formyl-4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate has a molecular weight of 365.34 g/mol, XLogP of 1.50, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(6-formyl-4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 16767172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).