2,2,3,3-tetramethyl-5a,6-dihydrobenzo[g][1]benzofuran-4,5-dione

C16H18O3 — CID 143684681

IUPAC2,2,3,3-tetramethyl-5a,6-dihydrobenzo[g][1]benzofuran-4,5-dione
SMILESCC1(C)OC2=C(C(=O)C(=O)C3CC=CC=C23)C1(C)C
InChIInChI=1S/C16H18O3/c1-15(2)11-13(18)12(17)9-7-5-6-8-10(9)14(11)19-16(15,3)4/h5-6,8-9H,7H2,1-4H3
InChIKeyAEKUJTFRWTUPRY-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.73
Rot. Bonds

About 2,2,3,3-tetramethyl-5a,6-dihydrobenzo[g][1]benzofuran-4,5-dione

2,2,3,3-tetramethyl-5a,6-dihydrobenzo[g][1]benzofuran-4,5-dione (PubChem CID 143684681) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2,2,3,3-tetramethyl-5a,6-dihydrobenzo[g][1]benzofuran-4,5-dione.

Molecular Properties

Compound Name2,2,3,3-tetramethyl-5a,6-dihydrobenzo[g][1]benzofuran-4,5-dione
PubChem CID143684681
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Name2,2,3,3-tetramethyl-5a,6-dihydrobenzo[g][1]benzofuran-4,5-dione
SMILESCC1(C)OC2=C(C(=O)C(=O)C3CC=CC=C23)C1(C)C
InChIInChI=1S/C16H18O3/c1-15(2)11-13(18)12(17)9-7-5-6-8-10(9)14(11)19-16(15,3)4/h5-6,8-9H,7H2,1-4H3
InChIKeyAEKUJTFRWTUPRY-UHFFFAOYSA-N
XLogP2.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetramethyl-5a,6-dihydrobenzo[g][1]benzofuran-4,5-dione?
The IUPAC name of 2,2,3,3-tetramethyl-5a,6-dihydrobenzo[g][1]benzofuran-4,5-dione (CID 143684681) is 2,2,3,3-tetramethyl-5a,6-dihydrobenzo[g][1]benzofuran-4,5-dione.
What is the SMILES notation for 2,2,3,3-tetramethyl-5a,6-dihydrobenzo[g][1]benzofuran-4,5-dione?
The canonical SMILES for 2,2,3,3-tetramethyl-5a,6-dihydrobenzo[g][1]benzofuran-4,5-dione is CC1(C)OC2=C(C(=O)C(=O)C3CC=CC=C23)C1(C)C.
What is the InChIKey of 2,2,3,3-tetramethyl-5a,6-dihydrobenzo[g][1]benzofuran-4,5-dione?
The InChIKey is AEKUJTFRWTUPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3/c1-15(2)11-13(18)12(17)9-7-5-6-8-10(9)14(11)19-16(15,3)4/h5-6,8-9H,7H2,1-4H3.
What are the key properties of 2,2,3,3-tetramethyl-5a,6-dihydrobenzo[g][1]benzofuran-4,5-dione?
2,2,3,3-tetramethyl-5a,6-dihydrobenzo[g][1]benzofuran-4,5-dione has a molecular weight of 258.32 g/mol, XLogP of 2.73, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetramethyl-5a,6-dihydrobenzo[g][1]benzofuran-4,5-dione is sourced from PubChem (CID 143684681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).