2-(3,4,5-trihydroxybenzoyl)-1-benzofuran-5-carbaldehyde

C16H10O6 — CID 171662158

IUPAC2-(3,4,5-trihydroxybenzoyl)-1-benzofuran-5-carbaldehyde
SMILESO=Cc1ccc2oc(C(=O)c3cc(O)c(O)c(O)c3)cc2c1
InChIInChI=1S/C16H10O6/c17-7-8-1-2-13-9(3-8)6-14(22-13)15(20)10-4-11(18)16(21)12(19)5-10/h1-7,18-19,21H
InChIKeyWCMIEQZBGLIBHO-UHFFFAOYSA-N
MW298.25 g/mol
LogP2.59
Rot. Bonds3

About 2-(3,4,5-trihydroxybenzoyl)-1-benzofuran-5-carbaldehyde

2-(3,4,5-trihydroxybenzoyl)-1-benzofuran-5-carbaldehyde (PubChem CID 171662158) has the molecular formula C16H10O6 and a molecular weight of 298.25 g/mol. Its IUPAC name is 2-(3,4,5-trihydroxybenzoyl)-1-benzofuran-5-carbaldehyde.

Molecular Properties

Compound Name2-(3,4,5-trihydroxybenzoyl)-1-benzofuran-5-carbaldehyde
PubChem CID171662158
Molecular FormulaC16H10O6
Molecular Weight298.25 g/mol
Exact Mass298.05
IUPAC Name2-(3,4,5-trihydroxybenzoyl)-1-benzofuran-5-carbaldehyde
SMILESO=Cc1ccc2oc(C(=O)c3cc(O)c(O)c(O)c3)cc2c1
InChIInChI=1S/C16H10O6/c17-7-8-1-2-13-9(3-8)6-14(22-13)15(20)10-4-11(18)16(21)12(19)5-10/h1-7,18-19,21H
InChIKeyWCMIEQZBGLIBHO-UHFFFAOYSA-N
XLogP2.59
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4,5-trihydroxybenzoyl)-1-benzofuran-5-carbaldehyde?
The IUPAC name of 2-(3,4,5-trihydroxybenzoyl)-1-benzofuran-5-carbaldehyde (CID 171662158) is 2-(3,4,5-trihydroxybenzoyl)-1-benzofuran-5-carbaldehyde.
What is the SMILES notation for 2-(3,4,5-trihydroxybenzoyl)-1-benzofuran-5-carbaldehyde?
The canonical SMILES for 2-(3,4,5-trihydroxybenzoyl)-1-benzofuran-5-carbaldehyde is O=Cc1ccc2oc(C(=O)c3cc(O)c(O)c(O)c3)cc2c1.
What is the InChIKey of 2-(3,4,5-trihydroxybenzoyl)-1-benzofuran-5-carbaldehyde?
The InChIKey is WCMIEQZBGLIBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10O6/c17-7-8-1-2-13-9(3-8)6-14(22-13)15(20)10-4-11(18)16(21)12(19)5-10/h1-7,18-19,21H.
What are the key properties of 2-(3,4,5-trihydroxybenzoyl)-1-benzofuran-5-carbaldehyde?
2-(3,4,5-trihydroxybenzoyl)-1-benzofuran-5-carbaldehyde has a molecular weight of 298.25 g/mol, XLogP of 2.59, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,5-trihydroxybenzoyl)-1-benzofuran-5-carbaldehyde is sourced from PubChem (CID 171662158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).