4-(2,3,7-trimethyl-1-benzofuran-5-yl)oxane-2,6-dione

C16H16O4 — CID 54364179

IUPAC4-(2,3,7-trimethyl-1-benzofuran-5-yl)oxane-2,6-dione
SMILESCc1oc2c(C)cc(C3CC(=O)OC(=O)C3)cc2c1C
InChIInChI=1S/C16H16O4/c1-8-4-11(12-6-14(17)20-15(18)7-12)5-13-9(2)10(3)19-16(8)13/h4-5,12H,6-7H2,1-3H3
InChIKeyUOPIEXWFGYNOLS-UHFFFAOYSA-N
MW272.30 g/mol
LogP3.31
Rot. Bonds1

About 4-(2,3,7-trimethyl-1-benzofuran-5-yl)oxane-2,6-dione

4-(2,3,7-trimethyl-1-benzofuran-5-yl)oxane-2,6-dione (PubChem CID 54364179) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is 4-(2,3,7-trimethyl-1-benzofuran-5-yl)oxane-2,6-dione.

Molecular Properties

Compound Name4-(2,3,7-trimethyl-1-benzofuran-5-yl)oxane-2,6-dione
PubChem CID54364179
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Name4-(2,3,7-trimethyl-1-benzofuran-5-yl)oxane-2,6-dione
SMILESCc1oc2c(C)cc(C3CC(=O)OC(=O)C3)cc2c1C
InChIInChI=1S/C16H16O4/c1-8-4-11(12-6-14(17)20-15(18)7-12)5-13-9(2)10(3)19-16(8)13/h4-5,12H,6-7H2,1-3H3
InChIKeyUOPIEXWFGYNOLS-UHFFFAOYSA-N
XLogP3.31
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2,3-Dimethylbenzofuran
CID 2734646
Furaprofen
CID 37801
1-Benzofuran-5-carbaldehyde
CID 2773875
Furobufen
CID 38117
Eupomatenoid 6
CID 6261723
Dibenzofuran, 4-methyl-
CID 43489
5-Methyl-2-phenyl-1-benzofuran
CID 1211950
4-[2-(3,3-Dimethyl-2,3-dihydro-benzofuran-5-yl)-propenyl]-benzoic acid methyl ester
CID 13833726
5-ethyl-2,3-dimethyl-7H-furo[3,2-g]chromen-7-one
CID 707698
Dibenzo(b,d)furan-2-carboxaldehyde
CID 220843
2-Acetyldibenzofuran
CID 293028
8-Oxatricyclo(7.4.0.0,2,7)trideca-1(9),2(7),3,5,10,12-hexaene-4-carboxylic acid
CID 417404

Frequently Asked Questions

What is the IUPAC name of 4-(2,3,7-trimethyl-1-benzofuran-5-yl)oxane-2,6-dione?
The IUPAC name of 4-(2,3,7-trimethyl-1-benzofuran-5-yl)oxane-2,6-dione (CID 54364179) is 4-(2,3,7-trimethyl-1-benzofuran-5-yl)oxane-2,6-dione.
What is the SMILES notation for 4-(2,3,7-trimethyl-1-benzofuran-5-yl)oxane-2,6-dione?
The canonical SMILES for 4-(2,3,7-trimethyl-1-benzofuran-5-yl)oxane-2,6-dione is Cc1oc2c(C)cc(C3CC(=O)OC(=O)C3)cc2c1C.
What is the InChIKey of 4-(2,3,7-trimethyl-1-benzofuran-5-yl)oxane-2,6-dione?
The InChIKey is UOPIEXWFGYNOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4/c1-8-4-11(12-6-14(17)20-15(18)7-12)5-13-9(2)10(3)19-16(8)13/h4-5,12H,6-7H2,1-3H3.
What are the key properties of 4-(2,3,7-trimethyl-1-benzofuran-5-yl)oxane-2,6-dione?
4-(2,3,7-trimethyl-1-benzofuran-5-yl)oxane-2,6-dione has a molecular weight of 272.30 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,7-trimethyl-1-benzofuran-5-yl)oxane-2,6-dione is sourced from PubChem (CID 54364179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).