2,4,8,8,8a-pentamethylcyclopenta[f][1]benzofuran-5,7-dione

C16H18O3 — CID 59449834

IUPAC2,4,8,8,8a-pentamethylcyclopenta[f][1]benzofuran-5,7-dione
SMILESCC1=CC2=C(C)C3=C(C(=O)CC3=O)C(C)(C)C2(C)O1
InChIInChI=1S/C16H18O3/c1-8-6-10-9(2)13-11(17)7-12(18)14(13)15(3,4)16(10,5)19-8/h6H,7H2,1-5H3
InChIKeyJNBYDRXSNHBFRI-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.87
Rot. Bonds

About 2,4,8,8,8a-pentamethylcyclopenta[f][1]benzofuran-5,7-dione

2,4,8,8,8a-pentamethylcyclopenta[f][1]benzofuran-5,7-dione (PubChem CID 59449834) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2,4,8,8,8a-pentamethylcyclopenta[f][1]benzofuran-5,7-dione.

Molecular Properties

Compound Name2,4,8,8,8a-pentamethylcyclopenta[f][1]benzofuran-5,7-dione
PubChem CID59449834
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Name2,4,8,8,8a-pentamethylcyclopenta[f][1]benzofuran-5,7-dione
SMILESCC1=CC2=C(C)C3=C(C(=O)CC3=O)C(C)(C)C2(C)O1
InChIInChI=1S/C16H18O3/c1-8-6-10-9(2)13-11(17)7-12(18)14(13)15(3,4)16(10,5)19-8/h6H,7H2,1-5H3
InChIKeyJNBYDRXSNHBFRI-UHFFFAOYSA-N
XLogP2.87
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 ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4,8,8,8a-pentamethylcyclopenta[f][1]benzofuran-5,7-dione?
The IUPAC name of 2,4,8,8,8a-pentamethylcyclopenta[f][1]benzofuran-5,7-dione (CID 59449834) is 2,4,8,8,8a-pentamethylcyclopenta[f][1]benzofuran-5,7-dione.
What is the SMILES notation for 2,4,8,8,8a-pentamethylcyclopenta[f][1]benzofuran-5,7-dione?
The canonical SMILES for 2,4,8,8,8a-pentamethylcyclopenta[f][1]benzofuran-5,7-dione is CC1=CC2=C(C)C3=C(C(=O)CC3=O)C(C)(C)C2(C)O1.
What is the InChIKey of 2,4,8,8,8a-pentamethylcyclopenta[f][1]benzofuran-5,7-dione?
The InChIKey is JNBYDRXSNHBFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3/c1-8-6-10-9(2)13-11(17)7-12(18)14(13)15(3,4)16(10,5)19-8/h6H,7H2,1-5H3.
What are the key properties of 2,4,8,8,8a-pentamethylcyclopenta[f][1]benzofuran-5,7-dione?
2,4,8,8,8a-pentamethylcyclopenta[f][1]benzofuran-5,7-dione has a molecular weight of 258.32 g/mol, XLogP of 2.87, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,8,8,8a-pentamethylcyclopenta[f][1]benzofuran-5,7-dione is sourced from PubChem (CID 59449834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).