4,8,8-trimethyl-8aH-furo[3,4-f][1]benzofuran-5,7-dione

C13H12O4 — CID 177346141

IUPAC4,8,8-trimethyl-8aH-furo[3,4-f][1]benzofuran-5,7-dione
SMILESCC1=C2C=COC2C(C)(C)C2=C1C(=O)OC2=O
InChIInChI=1S/C13H12O4/c1-6-7-4-5-16-10(7)13(2,3)9-8(6)11(14)17-12(9)15/h4-5,10H,1-3H3
InChIKeyRBJHZOONOJOJNM-UHFFFAOYSA-N
MW232.23 g/mol
LogP1.64
Rot. Bonds

About 4,8,8-trimethyl-8aH-furo[3,4-f][1]benzofuran-5,7-dione

4,8,8-trimethyl-8aH-furo[3,4-f][1]benzofuran-5,7-dione (PubChem CID 177346141) has the molecular formula C13H12O4 and a molecular weight of 232.23 g/mol. Its IUPAC name is 4,8,8-trimethyl-8aH-furo[3,4-f][1]benzofuran-5,7-dione.

Molecular Properties

Compound Name4,8,8-trimethyl-8aH-furo[3,4-f][1]benzofuran-5,7-dione
PubChem CID177346141
Molecular FormulaC13H12O4
Molecular Weight232.23 g/mol
Exact Mass232.07
IUPAC Name4,8,8-trimethyl-8aH-furo[3,4-f][1]benzofuran-5,7-dione
SMILESCC1=C2C=COC2C(C)(C)C2=C1C(=O)OC2=O
InChIInChI=1S/C13H12O4/c1-6-7-4-5-16-10(7)13(2,3)9-8(6)11(14)17-12(9)15/h4-5,10H,1-3H3
InChIKeyRBJHZOONOJOJNM-UHFFFAOYSA-N
XLogP1.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 51.64
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

7,7a-Dihydro-2,4,7,7,7a-pentamethylbenzo(b)furan-5,6-dicarboxylic anhydride
CID 14716578
methyl (3aR,7aR)-2-(2-methoxy-2-oxoethyl)-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
CID 10060747
Methyl 2-methyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
CID 13459708
methyl (3aS,7aS)-2-methyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
CID 13459709
(1S,9S)-5-methyl-4,8,12-trioxatricyclo[7.4.0.02,7]trideca-2(7),5,10-trien-3-one
CID 102526054
ethyl (E)-3-(3-ethyl-1-oxo-2-oxaspiro[4.4]non-3-en-4-yl)prop-2-enoate
CID 134842056
methyl (3aS,7aS)-2-butyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
CID 134900409
(1S,9R)-5-methyl-4,8,12-trioxatricyclo[7.4.0.02,7]trideca-2(7),5,10-trien-3-one
CID 134965802
methyl (3aR,7aR)-2-(4-methylpent-3-enyl)-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
CID 134972666
(8aS)-2,4,8,8,8a-pentamethylfuro[3,4-f][1]benzofuran-5,7-dione
CID 59164119
Formyl 2,4,7,7,7a-pentamethyl-1-benzofuran-6-carboxylate
CID 89029253
methyl 7a-methyl-7H-1-benzofuran-3-carboxylate
CID 146888484

Frequently Asked Questions

What is the IUPAC name of 4,8,8-trimethyl-8aH-furo[3,4-f][1]benzofuran-5,7-dione?
The IUPAC name of 4,8,8-trimethyl-8aH-furo[3,4-f][1]benzofuran-5,7-dione (CID 177346141) is 4,8,8-trimethyl-8aH-furo[3,4-f][1]benzofuran-5,7-dione.
What is the SMILES notation for 4,8,8-trimethyl-8aH-furo[3,4-f][1]benzofuran-5,7-dione?
The canonical SMILES for 4,8,8-trimethyl-8aH-furo[3,4-f][1]benzofuran-5,7-dione is CC1=C2C=COC2C(C)(C)C2=C1C(=O)OC2=O.
What is the InChIKey of 4,8,8-trimethyl-8aH-furo[3,4-f][1]benzofuran-5,7-dione?
The InChIKey is RBJHZOONOJOJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4/c1-6-7-4-5-16-10(7)13(2,3)9-8(6)11(14)17-12(9)15/h4-5,10H,1-3H3.
What are the key properties of 4,8,8-trimethyl-8aH-furo[3,4-f][1]benzofuran-5,7-dione?
4,8,8-trimethyl-8aH-furo[3,4-f][1]benzofuran-5,7-dione has a molecular weight of 232.23 g/mol, XLogP of 1.64, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8,8-trimethyl-8aH-furo[3,4-f][1]benzofuran-5,7-dione is sourced from PubChem (CID 177346141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).