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548-89-0 molecular structure
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4-[4-(2,4-dihydroxy-6-methylbenzoyloxy)-2-hydroxy-6-methylbenzoyloxy]-2-hydroxy-6-methylbenzoic acid

ChemBase ID: 127640
Molecular Formular: C24H20O10
Molecular Mass: 468.4096
Monoisotopic Mass: 468.10564684
SMILES and InChIs

SMILES:
O=C(Oc1cc(c(C(=O)O)c(O)c1)C)c1c(cc(OC(=O)c2c(cc(O)cc2O)C)cc1O)C
Canonical SMILES:
Oc1cc(C)c(c(c1)O)C(=O)Oc1cc(C)c(c(c1)O)C(=O)Oc1cc(C)c(c(c1)O)C(=O)O
InChI:
InChI=1S/C24H20O10/c1-10-4-13(25)7-16(26)20(10)23(31)34-15-6-12(3)21(18(28)9-15)24(32)33-14-5-11(2)19(22(29)30)17(27)8-14/h4-9,25-28H,1-3H3,(H,29,30)
InChIKey:
ATQPZSQVWCPVGV-UHFFFAOYSA-N

Cite this record

CBID:127640 http://www.chembase.cn/molecule-127640.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[4-(2,4-dihydroxy-6-methylbenzoyloxy)-2-hydroxy-6-methylbenzoyloxy]-2-hydroxy-6-methylbenzoic acid
IUPAC Traditional name
gyrophoric acid
Synonyms
Gyrophoric acid
Triorsellinic acid
Gyrophoric acid
CAS Number
548-89-0
PubChem SID
162221958
PubChem CID
135728
CHEMBL
470648
Chemspider ID
119550
Wikipedia Title
Gyrophoric_acid

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.8407047  H Acceptors
H Donor LogD (pH = 5.5) 4.6240144 
LogD (pH = 7.4) 3.709568  Log P 7.2297025 
Molar Refractivity 119.9672 cm3 Polarizability 44.83416 Å3
Polar Surface Area 170.82 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Apperance
Powder expand Show data source
Classification
Genuine Natural Compounds expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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