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99353-00-1 molecular structure
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(2R)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

ChemBase ID: 304381
Molecular Formular: C19H18O8
Molecular Mass: 374.34142
Monoisotopic Mass: 374.10016754
SMILES and InChIs

SMILES:
c1(/C=C/C(=O)O[C@H](Cc2ccc(c(c2)O)O)C(=O)OC)cc(c(cc1)O)O
Canonical SMILES:
COC(=O)[C@@H](Cc1ccc(c(c1)O)O)OC(=O)/C=C/c1ccc(c(c1)O)O
InChI:
InChI=1S/C19H18O8/c1-26-19(25)17(10-12-3-6-14(21)16(23)9-12)27-18(24)7-4-11-2-5-13(20)15(22)8-11/h2-9,17,20-23H,10H2,1H3/b7-4+/t17-/m1/s1
InChIKey:
XHALVRQBZGZHFE-BBOMDTFKSA-N

Cite this record

CBID:304381 http://www.chembase.cn/molecule-304381.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
IUPAC Traditional name
(2R)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Synonyms
Methyl rosmarinate
CAS Number
99353-00-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00547
Data Source Data ID Price
BioBioPha
BBP00547 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.943148  H Acceptors
H Donor LogD (pH = 5.5) 3.149865 
LogD (pH = 7.4) 3.1377559  Log P 3.1500204 
Molar Refractivity 95.7192 cm3 Polarizability 36.683846 Å3
Polar Surface Area 133.52 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Apperance
Oil expand Show data source
Purity
97.0 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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