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

C14H10O5 — CID 14159819

IUPAC5-hydroxy-2-[(1S)-1-hydroxyethyl]benzo[f][1]benzofuran-4,9-dione
SMILESC[C@H](O)c1cc2c(o1)C(=O)c1cccc(O)c1C2=O
InChIInChI=1S/C14H10O5/c1-6(15)10-5-8-12(17)11-7(3-2-4-9(11)16)13(18)14(8)19-10/h2-6,15-16H,1H3/t6-/m0/s1
InChIKeyXJGFVZBTNKODFQ-LURJTMIESA-N
MW258.23 g/mol
LogP1.81
Rot. Bonds1

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

5-hydroxy-2-[(1S)-1-hydroxyethyl]benzo[f][1]benzofuran-4,9-dione (PubChem CID 14159819) has the molecular formula C14H10O5 and a molecular weight of 258.23 g/mol. Its IUPAC name is 5-hydroxy-2-[(1S)-1-hydroxyethyl]benzo[f][1]benzofuran-4,9-dione.

Molecular Properties

Compound Name5-hydroxy-2-[(1S)-1-hydroxyethyl]benzo[f][1]benzofuran-4,9-dione
PubChem CID14159819
Molecular FormulaC14H10O5
Molecular Weight258.23 g/mol
Exact Mass258.05
IUPAC Name5-hydroxy-2-[(1S)-1-hydroxyethyl]benzo[f][1]benzofuran-4,9-dione
SMILESC[C@H](O)c1cc2c(o1)C(=O)c1cccc(O)c1C2=O
InChIInChI=1S/C14H10O5/c1-6(15)10-5-8-12(17)11-7(3-2-4-9(11)16)13(18)14(8)19-10/h2-6,15-16H,1H3/t6-/m0/s1
InChIKeyXJGFVZBTNKODFQ-LURJTMIESA-N
XLogP1.81
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.23
LogP ≤ 51.81
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-2-[(1S)-1-hydroxyethyl]benzo[f][1]benzofuran-4,9-dione?
The IUPAC name of 5-hydroxy-2-[(1S)-1-hydroxyethyl]benzo[f][1]benzofuran-4,9-dione (CID 14159819) is 5-hydroxy-2-[(1S)-1-hydroxyethyl]benzo[f][1]benzofuran-4,9-dione.
What is the SMILES notation for 5-hydroxy-2-[(1S)-1-hydroxyethyl]benzo[f][1]benzofuran-4,9-dione?
The canonical SMILES for 5-hydroxy-2-[(1S)-1-hydroxyethyl]benzo[f][1]benzofuran-4,9-dione is C[C@H](O)c1cc2c(o1)C(=O)c1cccc(O)c1C2=O.
What is the InChIKey of 5-hydroxy-2-[(1S)-1-hydroxyethyl]benzo[f][1]benzofuran-4,9-dione?
The InChIKey is XJGFVZBTNKODFQ-LURJTMIESA-N. The full InChI is InChI=1S/C14H10O5/c1-6(15)10-5-8-12(17)11-7(3-2-4-9(11)16)13(18)14(8)19-10/h2-6,15-16H,1H3/t6-/m0/s1.
What are the key properties of 5-hydroxy-2-[(1S)-1-hydroxyethyl]benzo[f][1]benzofuran-4,9-dione?
5-hydroxy-2-[(1S)-1-hydroxyethyl]benzo[f][1]benzofuran-4,9-dione has a molecular weight of 258.23 g/mol, XLogP of 1.81, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-[(1S)-1-hydroxyethyl]benzo[f][1]benzofuran-4,9-dione is sourced from PubChem (CID 14159819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).