methyl 1,5-dimethylazuleno[6,7-b]furan-8-carboxylate

C16H14O3 — CID 656394

IUPACmethyl 1,5-dimethylazuleno[6,7-b]furan-8-carboxylate
SMILESCOC(=O)c1ccc2c(C)cc3occ(C)c3cc1-2
InChIInChI=1S/C16H14O3/c1-9-6-15-13(10(2)8-19-15)7-14-11(9)4-5-12(14)16(17)18-3/h4-8H,1-3H3
InChIKeyIRGLEIHRANDEHS-UHFFFAOYSA-N
MW254.28 g/mol
LogP3.94
Rot. Bonds1

About methyl 1,5-dimethylazuleno[6,7-b]furan-8-carboxylate

methyl 1,5-dimethylazuleno[6,7-b]furan-8-carboxylate (PubChem CID 656394) has the molecular formula C16H14O3 and a molecular weight of 254.28 g/mol. Its IUPAC name is methyl 1,5-dimethylazuleno[6,7-b]furan-8-carboxylate.

Molecular Properties

Compound Namemethyl 1,5-dimethylazuleno[6,7-b]furan-8-carboxylate
PubChem CID656394
Molecular FormulaC16H14O3
Molecular Weight254.28 g/mol
Exact Mass254.09
IUPAC Namemethyl 1,5-dimethylazuleno[6,7-b]furan-8-carboxylate
SMILESCOC(=O)c1ccc2c(C)cc3occ(C)c3cc1-2
InChIInChI=1S/C16H14O3/c1-9-6-15-13(10(2)8-19-15)7-14-11(9)4-5-12(14)16(17)18-3/h4-8H,1-3H3
InChIKeyIRGLEIHRANDEHS-UHFFFAOYSA-N
XLogP3.94
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1,5-dimethylazuleno[6,7-b]furan-8-carboxylate?
The IUPAC name of methyl 1,5-dimethylazuleno[6,7-b]furan-8-carboxylate (CID 656394) is methyl 1,5-dimethylazuleno[6,7-b]furan-8-carboxylate.
What is the SMILES notation for methyl 1,5-dimethylazuleno[6,7-b]furan-8-carboxylate?
The canonical SMILES for methyl 1,5-dimethylazuleno[6,7-b]furan-8-carboxylate is COC(=O)c1ccc2c(C)cc3occ(C)c3cc1-2.
What is the InChIKey of methyl 1,5-dimethylazuleno[6,7-b]furan-8-carboxylate?
The InChIKey is IRGLEIHRANDEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O3/c1-9-6-15-13(10(2)8-19-15)7-14-11(9)4-5-12(14)16(17)18-3/h4-8H,1-3H3.
What are the key properties of methyl 1,5-dimethylazuleno[6,7-b]furan-8-carboxylate?
methyl 1,5-dimethylazuleno[6,7-b]furan-8-carboxylate has a molecular weight of 254.28 g/mol, XLogP of 3.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,5-dimethylazuleno[6,7-b]furan-8-carboxylate is sourced from PubChem (CID 656394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).