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479-20-9 molecular structure
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3-hydroxy-4-(methoxycarbonyl)-2,5-dimethylphenyl 3-formyl-2,4-dihydroxy-6-methylbenzoate

ChemBase ID: 131521
Molecular Formular: C19H18O8
Molecular Mass: 374.34142
Monoisotopic Mass: 374.10016754
SMILES and InChIs

SMILES:
Cc1cc(c(c(c1C(=O)Oc1cc(c(c(c1C)O)C(=O)OC)C)O)C=O)O
Canonical SMILES:
COC(=O)c1c(C)cc(c(c1O)C)OC(=O)c1c(C)cc(c(c1O)C=O)O
InChI:
InChI=1S/C19H18O8/c1-8-5-12(21)11(7-20)17(23)15(8)19(25)27-13-6-9(2)14(18(24)26-4)16(22)10(13)3/h5-7,21-23H,1-4H3
InChIKey:
YLOYKYXNDHOHHT-UHFFFAOYSA-N

Cite this record

CBID:131521 http://www.chembase.cn/molecule-131521.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-hydroxy-4-(methoxycarbonyl)-2,5-dimethylphenyl 3-formyl-2,4-dihydroxy-6-methylbenzoate
IUPAC Traditional name
3-hydroxy-4-(methoxycarbonyl)-2,5-dimethylphenyl 3-formyl-2,4-dihydroxy-6-methylbenzoate
Synonyms
Atranorin
Atranoric acid
Parmelin
3-甲酰基-2,4-二羟基-6-甲基苯甲酸-3-羟基-4-(甲氧羰基)-2,5-二甲基苯基酯
荔枝素
CAS Number
479-20-9
EC Number
207-527-7
MDL Number
MFCD00016597
PubChem SID
162225799
PubChem CID
68066

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 68066 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.654699  H Acceptors
H Donor LogD (pH = 5.5) 6.5772233 
LogD (pH = 7.4) 6.387042  Log P 6.580229 
Molar Refractivity 97.5365 cm3 Polarizability 36.03788 Å3
Polar Surface Area 130.36 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Cryst. expand Show data source
German water hazard class
3 expand Show data source
Purity
98.0 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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