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537-09-7 molecular structure
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2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyloxy)-6-methylbenzoic acid

ChemBase ID: 104997
Molecular Formular: C17H16O7
Molecular Mass: 332.30474
Monoisotopic Mass: 332.08960285
SMILES and InChIs

SMILES:
COc1cc(O)c(c(C)c1)C(=O)Oc1cc(O)c(C(=O)O)c(C)c1
Canonical SMILES:
COc1cc(C)c(c(c1)O)C(=O)Oc1cc(C)c(c(c1)O)C(=O)O
InChI:
InChI=1S/C17H16O7/c1-8-5-11(7-12(18)14(8)16(20)21)24-17(22)15-9(2)4-10(23-3)6-13(15)19/h4-7,18-19H,1-3H3,(H,20,21)
InChIKey:
GODLCSLPZIBRMG-UHFFFAOYSA-N

Cite this record

CBID:104997 http://www.chembase.cn/molecule-104997.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyloxy)-6-methylbenzoic acid
IUPAC Traditional name
2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyloxy)-6-methylbenzoic acid
Synonyms
Lecanoric acid methyl ether
2-Hydroxy-4-[2-hydroxy-4-methoxy-6-methylbenzoyloxy]-6-methylbenzoic acid
EVERNIC ACID
Evernic acid
CAS Number
537-09-7
EC Number
208-658-2
PubChem SID
162093325
PubChem CID
10829

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10829 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.8407063  H Acceptors
H Donor LogD (pH = 5.5) 2.2489705 
LogD (pH = 7.4) 1.3615122  Log P 4.854305 
Molar Refractivity 85.6245 cm3 Polarizability 32.166367 Å3
Polar Surface Area 113.29 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Storage Condition
2-8°C expand Show data source
RTECS
GP4195000 expand Show data source
MSDS Link
Download expand Show data source
Mechanism of Action
Urease inhibitor expand Show data source
Certificate of Analysis
Download expand Show data source
Biological Source
Isol. from several lichens, e.g. Evernia prunastri, Evernia vulgaris, Parmelia tayloriensis expand Show data source
Application(s)
Plant growth regulator expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02158022 external link
Yellow crystals.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Koller, G., Monatsh. Chem., 1932, 61, 147, (isol)
  • • Yamazaki, M. et al., Chem. Pharm. Bull., 1965, 13, 1015, (biosynth)
  • • Neelakantan, S. et al., Tetrahedron, 1965, 21, 3531, (synth)
  • • Manaktala, S.K. et al., Tetrahedron, 1966, 22, 2373, (synth)
  • • Huneck, S. et al., Tetrahedron, 1968, 24, 2707, (ms)
  • • Huneck, S. et al., Z. Naturforsch., B, 1968, 23, 717, (pmr)
  • • Elix, J.A. et al., Aust. J. Chem., 1988, 41, 1789, (synth)
  • • Narui, T. et al., Phytochemistry, 1998, 48, 815-822, (pmr, cmr)
  • • Rojas, I.S. et al., J. Nat. Prod., 2000, 63, 1396-1399, (activity)
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PATENTS

PATENTS

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INTERNET

INTERNET

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