6-acetyl-6-hydroxy-8,9-dihydrobenzo[7]annulene-5,7-dione

C13H12O4 — CID 59771919

IUPAC6-acetyl-6-hydroxy-8,9-dihydrobenzo[7]annulene-5,7-dione
SMILESCC(=O)C1(O)C(=O)CCc2ccccc2C1=O
InChIInChI=1S/C13H12O4/c1-8(14)13(17)11(15)7-6-9-4-2-3-5-10(9)12(13)16/h2-5,17H,6-7H2,1H3
InChIKeyMJXBSHCAQRXWHN-UHFFFAOYSA-N
MW232.24 g/mol
LogP0.70
Rot. Bonds1

About 6-acetyl-6-hydroxy-8,9-dihydrobenzo[7]annulene-5,7-dione

6-acetyl-6-hydroxy-8,9-dihydrobenzo[7]annulene-5,7-dione (PubChem CID 59771919) has the molecular formula C13H12O4 and a molecular weight of 232.24 g/mol. Its IUPAC name is 6-acetyl-6-hydroxy-8,9-dihydrobenzo[7]annulene-5,7-dione.

Molecular Properties

Compound Name6-acetyl-6-hydroxy-8,9-dihydrobenzo[7]annulene-5,7-dione
PubChem CID59771919
Molecular FormulaC13H12O4
Molecular Weight232.24 g/mol
Exact Mass232.07
IUPAC Name6-acetyl-6-hydroxy-8,9-dihydrobenzo[7]annulene-5,7-dione
SMILESCC(=O)C1(O)C(=O)CCc2ccccc2C1=O
InChIInChI=1S/C13H12O4/c1-8(14)13(17)11(15)7-6-9-4-2-3-5-10(9)12(13)16/h2-5,17H,6-7H2,1H3
InChIKeyMJXBSHCAQRXWHN-UHFFFAOYSA-N
XLogP0.70
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 6-acetyl-6-hydroxy-8,9-dihydrobenzo[7]annulene-5,7-dione?
The IUPAC name of 6-acetyl-6-hydroxy-8,9-dihydrobenzo[7]annulene-5,7-dione (CID 59771919) is 6-acetyl-6-hydroxy-8,9-dihydrobenzo[7]annulene-5,7-dione.
What is the SMILES notation for 6-acetyl-6-hydroxy-8,9-dihydrobenzo[7]annulene-5,7-dione?
The canonical SMILES for 6-acetyl-6-hydroxy-8,9-dihydrobenzo[7]annulene-5,7-dione is CC(=O)C1(O)C(=O)CCc2ccccc2C1=O.
What is the InChIKey of 6-acetyl-6-hydroxy-8,9-dihydrobenzo[7]annulene-5,7-dione?
The InChIKey is MJXBSHCAQRXWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4/c1-8(14)13(17)11(15)7-6-9-4-2-3-5-10(9)12(13)16/h2-5,17H,6-7H2,1H3.
What are the key properties of 6-acetyl-6-hydroxy-8,9-dihydrobenzo[7]annulene-5,7-dione?
6-acetyl-6-hydroxy-8,9-dihydrobenzo[7]annulene-5,7-dione has a molecular weight of 232.24 g/mol, XLogP of 0.70, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-6-hydroxy-8,9-dihydrobenzo[7]annulene-5,7-dione is sourced from PubChem (CID 59771919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).