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272122-56-2 molecular structure
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(2S)-2-hydroxy-2-(4-hydroxyphenyl)ethyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

ChemBase ID: 306167
Molecular Formular: C18H18O6
Molecular Mass: 330.33192
Monoisotopic Mass: 330.1103383
SMILES and InChIs

SMILES:
c1(c(ccc(c1)/C=C/C(=O)OC[C@H](c1ccc(cc1)O)O)O)OC
Canonical SMILES:
COc1cc(/C=C/C(=O)OC[C@H](c2ccc(cc2)O)O)ccc1O
InChI:
InChI=1S/C18H18O6/c1-23-17-10-12(2-8-15(17)20)3-9-18(22)24-11-16(21)13-4-6-14(19)7-5-13/h2-10,16,19-21H,11H2,1H3/b9-3+/t16-/m1/s1
InChIKey:
CLQSQZGNPFWGAE-UOWSJYKBSA-N

Cite this record

CBID:306167 http://www.chembase.cn/molecule-306167.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-hydroxy-2-(4-hydroxyphenyl)ethyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
IUPAC Traditional name
(2S)-2-hydroxy-2-(4-hydroxyphenyl)ethyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Synonyms
Decursidate
CAS Number
272122-56-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02921
Data Source Data ID Price
BioBioPha
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.324341  H Acceptors
H Donor LogD (pH = 5.5) 2.8445852 
LogD (pH = 7.4) 2.83953  Log P 2.84465 
Molar Refractivity 88.8291 cm3 Polarizability 34.089005 Å3
Polar Surface Area 96.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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