3-hydroxy-5-methyl-4-(3,4,5-trihydroxybenzoyl)oxybenzoic acid

C15H12O8 — CID 162952851

IUPAC3-hydroxy-5-methyl-4-(3,4,5-trihydroxybenzoyl)oxybenzoic acid
SMILESCc1cc(C(=O)O)cc(O)c1OC(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C15H12O8/c1-6-2-7(14(20)21)3-11(18)13(6)23-15(22)8-4-9(16)12(19)10(17)5-8/h2-5,16-19H,1H3,(H,20,21)
InChIKeyPPAPWJFTNNEWSW-UHFFFAOYSA-N
MW320.25 g/mol
LogP1.73
Rot. Bonds3

About 3-hydroxy-5-methyl-4-(3,4,5-trihydroxybenzoyl)oxybenzoic acid

3-hydroxy-5-methyl-4-(3,4,5-trihydroxybenzoyl)oxybenzoic acid (PubChem CID 162952851) has the molecular formula C15H12O8 and a molecular weight of 320.25 g/mol. Its IUPAC name is 3-hydroxy-5-methyl-4-(3,4,5-trihydroxybenzoyl)oxybenzoic acid.

Molecular Properties

Compound Name3-hydroxy-5-methyl-4-(3,4,5-trihydroxybenzoyl)oxybenzoic acid
PubChem CID162952851
Molecular FormulaC15H12O8
Molecular Weight320.25 g/mol
Exact Mass320.05
IUPAC Name3-hydroxy-5-methyl-4-(3,4,5-trihydroxybenzoyl)oxybenzoic acid
SMILESCc1cc(C(=O)O)cc(O)c1OC(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C15H12O8/c1-6-2-7(14(20)21)3-11(18)13(6)23-15(22)8-4-9(16)12(19)10(17)5-8/h2-5,16-19H,1H3,(H,20,21)
InChIKeyPPAPWJFTNNEWSW-UHFFFAOYSA-N
XLogP1.73
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.25
LogP ≤ 51.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3,4,5-trihydroxybenzoic acid
CID 370
CID 173368262
CID 173368262
silver;3,4,5-trihydroxybenzoic acid
CID 87285421
benzene-1,3,5-tricarboxylic acid;3,4,5-trihydroxybenzoic acid
CID 174934845
silane;3,4,5-trihydroxybenzoic acid
CID 174840630
4-carboxy-2,6-dihydroxyphenolate;[5-(2,3-dihydroxy-5-methylphenoxy)carbonyl-2,3-dihydroxyphenyl] 3,4,5-trihydroxybenzoate
CID 54728055
4-(4-carboxy-2,6-dimethylphenoxy)-3,5-dimethylbenzoic acid
CID 139991127
bismuthane;copper;3,4,5-trihydroxybenzoic acid
CID 175210163
magnesium;hydride;3,4,5-trihydroxybenzoic acid
CID 173071823
strontium;hydride;3,4,5-trihydroxybenzoic acid
CID 173029021
4,5-dihydroxy-2-(3,4,5-trihydroxybenzoyl)-3-(3,4,5-trihydroxybenzoyl)oxybenzoic acid
CID 87435647
methyl acetate;3,4,5-trihydroxybenzoic acid
CID 174878511

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-methyl-4-(3,4,5-trihydroxybenzoyl)oxybenzoic acid?
The IUPAC name of 3-hydroxy-5-methyl-4-(3,4,5-trihydroxybenzoyl)oxybenzoic acid (CID 162952851) is 3-hydroxy-5-methyl-4-(3,4,5-trihydroxybenzoyl)oxybenzoic acid.
What is the SMILES notation for 3-hydroxy-5-methyl-4-(3,4,5-trihydroxybenzoyl)oxybenzoic acid?
The canonical SMILES for 3-hydroxy-5-methyl-4-(3,4,5-trihydroxybenzoyl)oxybenzoic acid is Cc1cc(C(=O)O)cc(O)c1OC(=O)c1cc(O)c(O)c(O)c1.
What is the InChIKey of 3-hydroxy-5-methyl-4-(3,4,5-trihydroxybenzoyl)oxybenzoic acid?
The InChIKey is PPAPWJFTNNEWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O8/c1-6-2-7(14(20)21)3-11(18)13(6)23-15(22)8-4-9(16)12(19)10(17)5-8/h2-5,16-19H,1H3,(H,20,21).
What are the key properties of 3-hydroxy-5-methyl-4-(3,4,5-trihydroxybenzoyl)oxybenzoic acid?
3-hydroxy-5-methyl-4-(3,4,5-trihydroxybenzoyl)oxybenzoic acid has a molecular weight of 320.25 g/mol, XLogP of 1.73, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-methyl-4-(3,4,5-trihydroxybenzoyl)oxybenzoic acid is sourced from PubChem (CID 162952851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).