3-[4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-hydroxy-6-methylbenzoyl]oxy-6-hydroxy-2-methylbenzoic acid

C24H20O10 — CID 162888567

IUPAC3-[4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-hydroxy-6-methylbenzoyl]oxy-6-hydroxy-2-methylbenzoic acid
SMILESCc1cc(O)cc(O)c1C(=O)Oc1cc(C)c(C(=O)Oc2ccc(O)c(C(=O)O)c2C)c(O)c1
InChIInChI=1S/C24H20O10/c1-10-6-13(25)8-16(27)19(10)23(31)33-14-7-11(2)20(17(28)9-14)24(32)34-18-5-4-15(26)21(12(18)3)22(29)30/h4-9,25-28H,1-3H3,(H,29,30)
InChIKeyOMNIYVRYIFMOTL-UHFFFAOYSA-N
MW468.41 g/mol
LogP3.57
Rot. Bonds5

About 3-[4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-hydroxy-6-methylbenzoyl]oxy-6-hydroxy-2-methylbenzoic acid

3-[4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-hydroxy-6-methylbenzoyl]oxy-6-hydroxy-2-methylbenzoic acid (PubChem CID 162888567) has the molecular formula C24H20O10 and a molecular weight of 468.41 g/mol. Its IUPAC name is 3-[4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-hydroxy-6-methylbenzoyl]oxy-6-hydroxy-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-hydroxy-6-methylbenzoyl]oxy-6-hydroxy-2-methylbenzoic acid
PubChem CID162888567
Molecular FormulaC24H20O10
Molecular Weight468.41 g/mol
Exact Mass468.11
IUPAC Name3-[4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-hydroxy-6-methylbenzoyl]oxy-6-hydroxy-2-methylbenzoic acid
SMILESCc1cc(O)cc(O)c1C(=O)Oc1cc(C)c(C(=O)Oc2ccc(O)c(C(=O)O)c2C)c(O)c1
InChIInChI=1S/C24H20O10/c1-10-6-13(25)8-16(27)19(10)23(31)33-14-7-11(2)20(17(28)9-14)24(32)34-18-5-4-15(26)21(12(18)3)22(29)30/h4-9,25-28H,1-3H3,(H,29,30)
InChIKeyOMNIYVRYIFMOTL-UHFFFAOYSA-N
XLogP3.57
TPSA170.82 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.41
LogP ≤ 53.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 3-[4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-hydroxy-6-methylbenzoyl]oxy-6-hydroxy-2-methylbenzoic acid with MolForge

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Related Compounds

[3-hydroxy-4-(3-hydroxy-4-methoxycarbonyl-5-methylphenoxy)carbonyl-5-methylphenyl] 2,4-dihydroxy-6-methylbenzoate
CID 10096758
4-[4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-methoxy-3,6-dimethylbenzoyl]oxy-2-hydroxy-3,6-dimethylbenzoic acid
CID 139590469
2-hydroxy-4-[2-hydroxy-4-(4-hydroxy-2,3-dimethoxy-6-methylbenzoyl)oxy-6-methylbenzoyl]oxy-6-methylbenzoic acid
CID 14408151
4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-heptyl-6-hydroxybenzoic acid
CID 162956402
[4-hydroxy-3-methoxy-2-(3-methylbut-2-enyl)phenyl] 2,4-dihydroxy-6-methylbenzoate
CID 102227582
5-hydroxy-2-(2,4,6-trihydroxybenzoyl)oxybenzoic acid
CID 57113507
(3-hydroxy-4-methoxycarbonyl-5-methylphenyl) 2,4-dihydroxy-3,6-dimethylbenzoate
CID 10593660
phenyl 4-bromo-2-hydroxy-6-methylbenzoate
CID 58493250
(4-ethoxycarbonyl-3-hydroxy-5-methylphenyl) 4-hydroxy-2-methoxy-3,6-dimethylbenzoate
CID 10571428
(4-ethoxycarbonyl-3-hydroxy-5-methylphenyl) 2-hydroxy-4-[(4-methoxyphenyl)methoxy]-3,6-dimethylbenzoate
CID 10648392
bis(2,4-dihydroxy-6-methylphenyl)methanone
CID 23364960
4,6-dihydroxy-2,3-dimethylbenzoic acid
CID 71365885

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-hydroxy-6-methylbenzoyl]oxy-6-hydroxy-2-methylbenzoic acid?
The IUPAC name of 3-[4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-hydroxy-6-methylbenzoyl]oxy-6-hydroxy-2-methylbenzoic acid (CID 162888567) is 3-[4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-hydroxy-6-methylbenzoyl]oxy-6-hydroxy-2-methylbenzoic acid.
What is the SMILES notation for 3-[4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-hydroxy-6-methylbenzoyl]oxy-6-hydroxy-2-methylbenzoic acid?
The canonical SMILES for 3-[4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-hydroxy-6-methylbenzoyl]oxy-6-hydroxy-2-methylbenzoic acid is Cc1cc(O)cc(O)c1C(=O)Oc1cc(C)c(C(=O)Oc2ccc(O)c(C(=O)O)c2C)c(O)c1.
What is the InChIKey of 3-[4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-hydroxy-6-methylbenzoyl]oxy-6-hydroxy-2-methylbenzoic acid?
The InChIKey is OMNIYVRYIFMOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20O10/c1-10-6-13(25)8-16(27)19(10)23(31)33-14-7-11(2)20(17(28)9-14)24(32)34-18-5-4-15(26)21(12(18)3)22(29)30/h4-9,25-28H,1-3H3,(H,29,30).
What are the key properties of 3-[4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-hydroxy-6-methylbenzoyl]oxy-6-hydroxy-2-methylbenzoic acid?
3-[4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-hydroxy-6-methylbenzoyl]oxy-6-hydroxy-2-methylbenzoic acid has a molecular weight of 468.41 g/mol, XLogP of 3.57, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-hydroxy-6-methylbenzoyl]oxy-6-hydroxy-2-methylbenzoic acid is sourced from PubChem (CID 162888567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).