(3aS,9aS)-3-acetyl-2-methyl-3a,9a-dihydrobenzo[f][1]benzofuran-4,9-dione

C15H12O4 — CID 98523326

IUPAC(3aS,9aS)-3-acetyl-2-methyl-3a,9a-dihydrobenzo[f][1]benzofuran-4,9-dione
SMILESCC(=O)C1=C(C)O[C@@H]2C(=O)c3ccccc3C(=O)[C@@H]12
InChIInChI=1S/C15H12O4/c1-7(16)11-8(2)19-15-12(11)13(17)9-5-3-4-6-10(9)14(15)18/h3-6,12,15H,1-2H3/t12-,15+/m1/s1
InChIKeyCJOVSJRMDUMRKK-DOMZBBRYSA-N
MW256.26 g/mol
LogP1.94
Rot. Bonds1

About (3aS,9aS)-3-acetyl-2-methyl-3a,9a-dihydrobenzo[f][1]benzofuran-4,9-dione

(3aS,9aS)-3-acetyl-2-methyl-3a,9a-dihydrobenzo[f][1]benzofuran-4,9-dione (PubChem CID 98523326) has the molecular formula C15H12O4 and a molecular weight of 256.26 g/mol. Its IUPAC name is (3aS,9aS)-3-acetyl-2-methyl-3a,9a-dihydrobenzo[f][1]benzofuran-4,9-dione.

Molecular Properties

Compound Name(3aS,9aS)-3-acetyl-2-methyl-3a,9a-dihydrobenzo[f][1]benzofuran-4,9-dione
PubChem CID98523326
Molecular FormulaC15H12O4
Molecular Weight256.26 g/mol
Exact Mass256.07
IUPAC Name(3aS,9aS)-3-acetyl-2-methyl-3a,9a-dihydrobenzo[f][1]benzofuran-4,9-dione
SMILESCC(=O)C1=C(C)O[C@@H]2C(=O)c3ccccc3C(=O)[C@@H]12
InChIInChI=1S/C15H12O4/c1-7(16)11-8(2)19-15-12(11)13(17)9-5-3-4-6-10(9)14(15)18/h3-6,12,15H,1-2H3/t12-,15+/m1/s1
InChIKeyCJOVSJRMDUMRKK-DOMZBBRYSA-N
XLogP1.94
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}

Analyze (3aS,9aS)-3-acetyl-2-methyl-3a,9a-dihydrobenzo[f][1]benzofuran-4,9-dione with MolForge

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Related Compounds

2,3-Epoxy-2-methyl-1,4-naphthoquinone
CID 85845
8,9-Dihydro-4,8-dimethylphenanthro(3,2-b)furan-7,11-dione
CID 89406
Naphtho[2,3-b]furan-4,9-dione, 2-acetyl-3a,9a-dihydro-
CID 91971765
(8S)-4,8-dimethyl-8,9-dihydronaphtho[2,1-f][1]benzofuran-7,11-dione
CID 11778300
1a-(3-methylbut-2-enyl)naphtho[2,3-b]oxirene-2,7(1aH,7aH)-dione
CID 44576050
dl-alpha-Dunnione
CID 262098
(3R)-Alpha-Dunnione
CID 51354251
(1aS,7aR)-1a-(3-methylbut-2-enyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione
CID 70691962
3-(3-Methylbut-2-enyl)-3-[3-(3-methylbut-2-enyl)-1,4-dioxonaphthalen-2-yl]oxynaphthalene-1,2,4-trione
CID 46887989
2-Methoxy-6-methyl-2,3-dihydronaphthalene-1,4-dione
CID 145950890
(2S)-2-acetyl-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione
CID 135218930
2-(2-oxopropyl)-3,4-dihydro-2H-benzo[g]chromene-5,10-dione
CID 14895323

Frequently Asked Questions

What is the IUPAC name of (3aS,9aS)-3-acetyl-2-methyl-3a,9a-dihydrobenzo[f][1]benzofuran-4,9-dione?
The IUPAC name of (3aS,9aS)-3-acetyl-2-methyl-3a,9a-dihydrobenzo[f][1]benzofuran-4,9-dione (CID 98523326) is (3aS,9aS)-3-acetyl-2-methyl-3a,9a-dihydrobenzo[f][1]benzofuran-4,9-dione.
What is the SMILES notation for (3aS,9aS)-3-acetyl-2-methyl-3a,9a-dihydrobenzo[f][1]benzofuran-4,9-dione?
The canonical SMILES for (3aS,9aS)-3-acetyl-2-methyl-3a,9a-dihydrobenzo[f][1]benzofuran-4,9-dione is CC(=O)C1=C(C)O[C@@H]2C(=O)c3ccccc3C(=O)[C@@H]12.
What is the InChIKey of (3aS,9aS)-3-acetyl-2-methyl-3a,9a-dihydrobenzo[f][1]benzofuran-4,9-dione?
The InChIKey is CJOVSJRMDUMRKK-DOMZBBRYSA-N. The full InChI is InChI=1S/C15H12O4/c1-7(16)11-8(2)19-15-12(11)13(17)9-5-3-4-6-10(9)14(15)18/h3-6,12,15H,1-2H3/t12-,15+/m1/s1.
What are the key properties of (3aS,9aS)-3-acetyl-2-methyl-3a,9a-dihydrobenzo[f][1]benzofuran-4,9-dione?
(3aS,9aS)-3-acetyl-2-methyl-3a,9a-dihydrobenzo[f][1]benzofuran-4,9-dione has a molecular weight of 256.26 g/mol, XLogP of 1.94, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9aS)-3-acetyl-2-methyl-3a,9a-dihydrobenzo[f][1]benzofuran-4,9-dione is sourced from PubChem (CID 98523326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).