2,3,4-trihydroxy-5-(4-hydroxyphenyl)benzaldehyde

C13H10O5 — CID 175466940

IUPAC2,3,4-trihydroxy-5-(4-hydroxyphenyl)benzaldehyde
SMILESO=Cc1cc(-c2ccc(O)cc2)c(O)c(O)c1O
InChIInChI=1S/C13H10O5/c14-6-8-5-10(12(17)13(18)11(8)16)7-1-3-9(15)4-2-7/h1-6,15-18H
InChIKeyRWCCUQCUKYENFC-UHFFFAOYSA-N
MW246.22 g/mol
LogP1.99
Rot. Bonds2

About 2,3,4-trihydroxy-5-(4-hydroxyphenyl)benzaldehyde

2,3,4-trihydroxy-5-(4-hydroxyphenyl)benzaldehyde (PubChem CID 175466940) has the molecular formula C13H10O5 and a molecular weight of 246.22 g/mol. Its IUPAC name is 2,3,4-trihydroxy-5-(4-hydroxyphenyl)benzaldehyde.

Molecular Properties

Compound Name2,3,4-trihydroxy-5-(4-hydroxyphenyl)benzaldehyde
PubChem CID175466940
Molecular FormulaC13H10O5
Molecular Weight246.22 g/mol
Exact Mass246.05
IUPAC Name2,3,4-trihydroxy-5-(4-hydroxyphenyl)benzaldehyde
SMILESO=Cc1cc(-c2ccc(O)cc2)c(O)c(O)c1O
InChIInChI=1S/C13H10O5/c14-6-8-5-10(12(17)13(18)11(8)16)7-1-3-9(15)4-2-7/h1-6,15-18H
InChIKeyRWCCUQCUKYENFC-UHFFFAOYSA-N
XLogP1.99
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-trihydroxy-5-(4-hydroxyphenyl)benzaldehyde?
The IUPAC name of 2,3,4-trihydroxy-5-(4-hydroxyphenyl)benzaldehyde (CID 175466940) is 2,3,4-trihydroxy-5-(4-hydroxyphenyl)benzaldehyde.
What is the SMILES notation for 2,3,4-trihydroxy-5-(4-hydroxyphenyl)benzaldehyde?
The canonical SMILES for 2,3,4-trihydroxy-5-(4-hydroxyphenyl)benzaldehyde is O=Cc1cc(-c2ccc(O)cc2)c(O)c(O)c1O.
What is the InChIKey of 2,3,4-trihydroxy-5-(4-hydroxyphenyl)benzaldehyde?
The InChIKey is RWCCUQCUKYENFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O5/c14-6-8-5-10(12(17)13(18)11(8)16)7-1-3-9(15)4-2-7/h1-6,15-18H.
What are the key properties of 2,3,4-trihydroxy-5-(4-hydroxyphenyl)benzaldehyde?
2,3,4-trihydroxy-5-(4-hydroxyphenyl)benzaldehyde has a molecular weight of 246.22 g/mol, XLogP of 1.99, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trihydroxy-5-(4-hydroxyphenyl)benzaldehyde is sourced from PubChem (CID 175466940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).