5-hydroxy-1-(1-hydroxyethyl)-3-methylbenzo[f][2]benzofuran-4,9-dione

C15H12O5 — CID 10038862

IUPAC5-hydroxy-1-(1-hydroxyethyl)-3-methylbenzo[f][2]benzofuran-4,9-dione
SMILESCc1oc(C(C)O)c2c1C(=O)c1c(O)cccc1C2=O
InChIInChI=1S/C15H12O5/c1-6(16)15-12-10(7(2)20-15)14(19)11-8(13(12)18)4-3-5-9(11)17/h3-6,16-17H,1-2H3
InChIKeyVIBRJPNFOAVLAA-UHFFFAOYSA-N
MW272.26 g/mol
LogP2.12
Rot. Bonds1

About 5-hydroxy-1-(1-hydroxyethyl)-3-methylbenzo[f][2]benzofuran-4,9-dione

5-hydroxy-1-(1-hydroxyethyl)-3-methylbenzo[f][2]benzofuran-4,9-dione (PubChem CID 10038862) has the molecular formula C15H12O5 and a molecular weight of 272.26 g/mol. Its IUPAC name is 5-hydroxy-1-(1-hydroxyethyl)-3-methylbenzo[f][2]benzofuran-4,9-dione.

Molecular Properties

Compound Name5-hydroxy-1-(1-hydroxyethyl)-3-methylbenzo[f][2]benzofuran-4,9-dione
PubChem CID10038862
Molecular FormulaC15H12O5
Molecular Weight272.26 g/mol
Exact Mass272.07
IUPAC Name5-hydroxy-1-(1-hydroxyethyl)-3-methylbenzo[f][2]benzofuran-4,9-dione
SMILESCc1oc(C(C)O)c2c1C(=O)c1c(O)cccc1C2=O
InChIInChI=1S/C15H12O5/c1-6(16)15-12-10(7(2)20-15)14(19)11-8(13(12)18)4-3-5-9(11)17/h3-6,16-17H,1-2H3
InChIKeyVIBRJPNFOAVLAA-UHFFFAOYSA-N
XLogP2.12
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-1-(1-hydroxyethyl)-3-methylbenzo[f][2]benzofuran-4,9-dione?
The IUPAC name of 5-hydroxy-1-(1-hydroxyethyl)-3-methylbenzo[f][2]benzofuran-4,9-dione (CID 10038862) is 5-hydroxy-1-(1-hydroxyethyl)-3-methylbenzo[f][2]benzofuran-4,9-dione.
What is the SMILES notation for 5-hydroxy-1-(1-hydroxyethyl)-3-methylbenzo[f][2]benzofuran-4,9-dione?
The canonical SMILES for 5-hydroxy-1-(1-hydroxyethyl)-3-methylbenzo[f][2]benzofuran-4,9-dione is Cc1oc(C(C)O)c2c1C(=O)c1c(O)cccc1C2=O.
What is the InChIKey of 5-hydroxy-1-(1-hydroxyethyl)-3-methylbenzo[f][2]benzofuran-4,9-dione?
The InChIKey is VIBRJPNFOAVLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O5/c1-6(16)15-12-10(7(2)20-15)14(19)11-8(13(12)18)4-3-5-9(11)17/h3-6,16-17H,1-2H3.
What are the key properties of 5-hydroxy-1-(1-hydroxyethyl)-3-methylbenzo[f][2]benzofuran-4,9-dione?
5-hydroxy-1-(1-hydroxyethyl)-3-methylbenzo[f][2]benzofuran-4,9-dione has a molecular weight of 272.26 g/mol, XLogP of 2.12, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-1-(1-hydroxyethyl)-3-methylbenzo[f][2]benzofuran-4,9-dione is sourced from PubChem (CID 10038862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).