2-acetyl-3,4,8-trihydroxy-7-methoxybenzo[f][1]benzofuran-5,6-dione

C15H10O8 — CID 6710774

IUPAC2-acetyl-3,4,8-trihydroxy-7-methoxybenzo[f][1]benzofuran-5,6-dione
SMILESCOC1=C(O)c2cc3oc(C(C)=O)c(O)c3c(O)c2C(=O)C1=O
InChIInChI=1S/C15H10O8/c1-4(16)14-12(20)8-6(23-14)3-5-7(10(8)18)11(19)13(21)15(22-2)9(5)17/h3,17-18,20H,1-2H3
InChIKeyXKWWCTISHMFHJB-UHFFFAOYSA-N
MW318.24 g/mol
LogP1.68
Rot. Bonds2

About 2-acetyl-3,4,8-trihydroxy-7-methoxybenzo[f][1]benzofuran-5,6-dione

2-acetyl-3,4,8-trihydroxy-7-methoxybenzo[f][1]benzofuran-5,6-dione (PubChem CID 6710774) has the molecular formula C15H10O8 and a molecular weight of 318.24 g/mol. Its IUPAC name is 2-acetyl-3,4,8-trihydroxy-7-methoxybenzo[f][1]benzofuran-5,6-dione.

Molecular Properties

Compound Name2-acetyl-3,4,8-trihydroxy-7-methoxybenzo[f][1]benzofuran-5,6-dione
PubChem CID6710774
Molecular FormulaC15H10O8
Molecular Weight318.24 g/mol
Exact Mass318.04
IUPAC Name2-acetyl-3,4,8-trihydroxy-7-methoxybenzo[f][1]benzofuran-5,6-dione
SMILESCOC1=C(O)c2cc3oc(C(C)=O)c(O)c3c(O)c2C(=O)C1=O
InChIInChI=1S/C15H10O8/c1-4(16)14-12(20)8-6(23-14)3-5-7(10(8)18)11(19)13(21)15(22-2)9(5)17/h3,17-18,20H,1-2H3
InChIKeyXKWWCTISHMFHJB-UHFFFAOYSA-N
XLogP1.68
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-3,4,8-trihydroxy-7-methoxybenzo[f][1]benzofuran-5,6-dione?
The IUPAC name of 2-acetyl-3,4,8-trihydroxy-7-methoxybenzo[f][1]benzofuran-5,6-dione (CID 6710774) is 2-acetyl-3,4,8-trihydroxy-7-methoxybenzo[f][1]benzofuran-5,6-dione.
What is the SMILES notation for 2-acetyl-3,4,8-trihydroxy-7-methoxybenzo[f][1]benzofuran-5,6-dione?
The canonical SMILES for 2-acetyl-3,4,8-trihydroxy-7-methoxybenzo[f][1]benzofuran-5,6-dione is COC1=C(O)c2cc3oc(C(C)=O)c(O)c3c(O)c2C(=O)C1=O.
What is the InChIKey of 2-acetyl-3,4,8-trihydroxy-7-methoxybenzo[f][1]benzofuran-5,6-dione?
The InChIKey is XKWWCTISHMFHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10O8/c1-4(16)14-12(20)8-6(23-14)3-5-7(10(8)18)11(19)13(21)15(22-2)9(5)17/h3,17-18,20H,1-2H3.
What are the key properties of 2-acetyl-3,4,8-trihydroxy-7-methoxybenzo[f][1]benzofuran-5,6-dione?
2-acetyl-3,4,8-trihydroxy-7-methoxybenzo[f][1]benzofuran-5,6-dione has a molecular weight of 318.24 g/mol, XLogP of 1.68, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-3,4,8-trihydroxy-7-methoxybenzo[f][1]benzofuran-5,6-dione is sourced from PubChem (CID 6710774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).