(2-hydroxy-5-methylphenyl) 3,4,5-trihydroxybenzoate

C14H12O6 — CID 90791517

IUPAC(2-hydroxy-5-methylphenyl) 3,4,5-trihydroxybenzoate
SMILESCc1ccc(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1
InChIInChI=1S/C14H12O6/c1-7-2-3-9(15)12(4-7)20-14(19)8-5-10(16)13(18)11(17)6-8/h2-6,15-18H,1H3
InChIKeyYRQRRRVXJPMYSM-UHFFFAOYSA-N
MW276.24 g/mol
LogP2.04
Rot. Bonds2

About (2-hydroxy-5-methylphenyl) 3,4,5-trihydroxybenzoate

(2-hydroxy-5-methylphenyl) 3,4,5-trihydroxybenzoate (PubChem CID 90791517) has the molecular formula C14H12O6 and a molecular weight of 276.24 g/mol. Its IUPAC name is (2-hydroxy-5-methylphenyl) 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name(2-hydroxy-5-methylphenyl) 3,4,5-trihydroxybenzoate
PubChem CID90791517
Molecular FormulaC14H12O6
Molecular Weight276.24 g/mol
Exact Mass276.06
IUPAC Name(2-hydroxy-5-methylphenyl) 3,4,5-trihydroxybenzoate
SMILESCc1ccc(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1
InChIInChI=1S/C14H12O6/c1-7-2-3-9(15)12(4-7)20-14(19)8-5-10(16)13(18)11(17)6-8/h2-6,15-18H,1H3
InChIKeyYRQRRRVXJPMYSM-UHFFFAOYSA-N
XLogP2.04
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.24
LogP ≤ 52.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

[5-(2,3-dihydroxy-5-methylphenoxy)carbonyl-2,3-dihydroxyphenyl] 3,5-dihydroxy-4-methylbenzoate
CID 165034822
(5-acetyl-2,3-dihydroxyphenyl) 3,4,5-trihydroxybenzoate;ethane
CID 167592222
4-carboxy-2,6-dihydroxyphenolate;[5-(2,3-dihydroxy-5-methylphenoxy)carbonyl-2,3-dihydroxyphenyl] 3,4,5-trihydroxybenzoate
CID 54728055
[5-[5-[3-[3-[3-[3-[3-[3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxyphenoxy]carbonyl-2,3-dihydroxyphenoxy]carbonyl-2,3-dihydroxyphenyl] 3,4,5-trihydroxybenzoate
CID 159531570
(2,3-dimethoxyphenyl) 3,4,5-trihydroxybenzoate
CID 175496611
4-methylbenzene-1,2-diol;3,4,5-trihydroxybenzamide
CID 157213392
bis(2-methoxy-4-methylphenyl) benzene-1,4-dicarboxylate
CID 121297333
[6-(3,4,5-trihydroxybenzoyl)oxynaphthalen-2-yl] 3,4,5-trihydroxybenzoate
CID 25157655
[4-(2-aminoethyl)phenyl] 3,4,5-trihydroxybenzoate
CID 24853967
(4-formyl-2-methoxyphenyl) 3,4,5-trihydroxybenzoate
CID 175007012
[5-[5-[5-[5-[5-(2,3-dihydroxy-5-methoxycarbonylphenoxy)carbonyl-2,3-dihydroxyphenoxy]carbonyl-2,3-dihydroxyphenoxy]carbonyl-2,3-dihydroxyphenoxy]carbonyl-2,3-dihydroxyphenoxy]carbonyl-2,3-dihydroxyphenyl] 3,4-dihydroxy-5-methylbenzoate;[5-[5-[5-[5-(2,3-dihydroxy-5-methoxycarbonylphenoxy)carbonyl-2,3-dihydroxyphenoxy]carbonyl-2,3-dihydroxyphenoxy]carbonyl-2,3-dihydroxyphenoxy]carbonyl-2,3-dihydroxyphenyl] 3,5-dihydroxy-4-methylbenzoate;[5-[5-[5-(2,3-dihydroxy-5-methoxycarbonylphenoxy)carbonyl-2,3-dihydroxyphenoxy]carbonyl-2,3-dihydroxyphenoxy]carbonyl-3-hydroxy-2-methylphenyl] 3,4-dihydroxy-5-methylbenzoate;[5-[5-(2,3-dihydroxy-5-methoxycarbonylphenoxy)carbonyl-2,3-dihydroxyphenoxy]carbonyl-2,3-dihydroxyphenyl] 3,5-dihydroxy-4-methylbenzoate;[5-(2,3-dihydroxy-5-methoxycarbonylphenoxy)carbonyl-2,3-dihydroxyphenyl] 3,4-dihydroxy-5-methylbenzoate;(2,3-dihydroxy-5-methoxycarbonylphenyl) 3,4,5-trihydroxybenzoate;methyl 3,4-dihydroxy-5-methylbenzoate
CID 163841413
(2-hydroxy-5-methylphenyl) octanoate
CID 101290745

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-5-methylphenyl) 3,4,5-trihydroxybenzoate?
The IUPAC name of (2-hydroxy-5-methylphenyl) 3,4,5-trihydroxybenzoate (CID 90791517) is (2-hydroxy-5-methylphenyl) 3,4,5-trihydroxybenzoate.
What is the SMILES notation for (2-hydroxy-5-methylphenyl) 3,4,5-trihydroxybenzoate?
The canonical SMILES for (2-hydroxy-5-methylphenyl) 3,4,5-trihydroxybenzoate is Cc1ccc(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1.
What is the InChIKey of (2-hydroxy-5-methylphenyl) 3,4,5-trihydroxybenzoate?
The InChIKey is YRQRRRVXJPMYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O6/c1-7-2-3-9(15)12(4-7)20-14(19)8-5-10(16)13(18)11(17)6-8/h2-6,15-18H,1H3.
What are the key properties of (2-hydroxy-5-methylphenyl) 3,4,5-trihydroxybenzoate?
(2-hydroxy-5-methylphenyl) 3,4,5-trihydroxybenzoate has a molecular weight of 276.24 g/mol, XLogP of 2.04, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-5-methylphenyl) 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 90791517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).