methyl 5-[2-(furan-3-yl)-2-oxoethyl]-1,5,6-trimethyl-3-oxo-6,7-dihydro-2H-naphthalene-1-carboxylate

C21H24O5 — CID 78072881

IUPACmethyl 5-[2-(furan-3-yl)-2-oxoethyl]-1,5,6-trimethyl-3-oxo-6,7-dihydro-2H-naphthalene-1-carboxylate
SMILESCOC(=O)C1(C)CC(=O)C=C2C1=CCC(C)C2(C)CC(=O)c1ccoc1
InChIInChI=1S/C21H24O5/c1-13-5-6-16-17(9-15(22)10-21(16,3)19(24)25-4)20(13,2)11-18(23)14-7-8-26-12-14/h6-9,12-13H,5,10-11H2,1-4H3
InChIKeyTWTOVEROIIRYEO-UHFFFAOYSA-N
MW356.42 g/mol
LogP3.90
Rot. Bonds4

About methyl 5-[2-(furan-3-yl)-2-oxoethyl]-1,5,6-trimethyl-3-oxo-6,7-dihydro-2H-naphthalene-1-carboxylate

methyl 5-[2-(furan-3-yl)-2-oxoethyl]-1,5,6-trimethyl-3-oxo-6,7-dihydro-2H-naphthalene-1-carboxylate (PubChem CID 78072881) has the molecular formula C21H24O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is methyl 5-[2-(furan-3-yl)-2-oxoethyl]-1,5,6-trimethyl-3-oxo-6,7-dihydro-2H-naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(furan-3-yl)-2-oxoethyl]-1,5,6-trimethyl-3-oxo-6,7-dihydro-2H-naphthalene-1-carboxylate
PubChem CID78072881
Molecular FormulaC21H24O5
Molecular Weight356.42 g/mol
Exact Mass356.16
IUPAC Namemethyl 5-[2-(furan-3-yl)-2-oxoethyl]-1,5,6-trimethyl-3-oxo-6,7-dihydro-2H-naphthalene-1-carboxylate
SMILESCOC(=O)C1(C)CC(=O)C=C2C1=CCC(C)C2(C)CC(=O)c1ccoc1
InChIInChI=1S/C21H24O5/c1-13-5-6-16-17(9-15(22)10-21(16,3)19(24)25-4)20(13,2)11-18(23)14-7-8-26-12-14/h6-9,12-13H,5,10-11H2,1-4H3
InChIKeyTWTOVEROIIRYEO-UHFFFAOYSA-N
XLogP3.90
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 5-[2-(furan-3-yl)-2-oxoethyl]-1,5,6-trimethyl-3-oxo-6,7-dihydro-2H-naphthalene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(furan-3-yl)-2-oxoethyl]-1,5,6-trimethyl-3-oxo-6,7-dihydro-2H-naphthalene-1-carboxylate?
The IUPAC name of methyl 5-[2-(furan-3-yl)-2-oxoethyl]-1,5,6-trimethyl-3-oxo-6,7-dihydro-2H-naphthalene-1-carboxylate (CID 78072881) is methyl 5-[2-(furan-3-yl)-2-oxoethyl]-1,5,6-trimethyl-3-oxo-6,7-dihydro-2H-naphthalene-1-carboxylate.
What is the SMILES notation for methyl 5-[2-(furan-3-yl)-2-oxoethyl]-1,5,6-trimethyl-3-oxo-6,7-dihydro-2H-naphthalene-1-carboxylate?
The canonical SMILES for methyl 5-[2-(furan-3-yl)-2-oxoethyl]-1,5,6-trimethyl-3-oxo-6,7-dihydro-2H-naphthalene-1-carboxylate is COC(=O)C1(C)CC(=O)C=C2C1=CCC(C)C2(C)CC(=O)c1ccoc1.
What is the InChIKey of methyl 5-[2-(furan-3-yl)-2-oxoethyl]-1,5,6-trimethyl-3-oxo-6,7-dihydro-2H-naphthalene-1-carboxylate?
The InChIKey is TWTOVEROIIRYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O5/c1-13-5-6-16-17(9-15(22)10-21(16,3)19(24)25-4)20(13,2)11-18(23)14-7-8-26-12-14/h6-9,12-13H,5,10-11H2,1-4H3.
What are the key properties of methyl 5-[2-(furan-3-yl)-2-oxoethyl]-1,5,6-trimethyl-3-oxo-6,7-dihydro-2H-naphthalene-1-carboxylate?
methyl 5-[2-(furan-3-yl)-2-oxoethyl]-1,5,6-trimethyl-3-oxo-6,7-dihydro-2H-naphthalene-1-carboxylate has a molecular weight of 356.42 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(furan-3-yl)-2-oxoethyl]-1,5,6-trimethyl-3-oxo-6,7-dihydro-2H-naphthalene-1-carboxylate is sourced from PubChem (CID 78072881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).