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93697-42-8 molecular structure
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3-{4-hydroxy-3-[4-hydroxy-3-(prop-2-en-1-yl)phenyl]phenyl}propane-1,2-diol

ChemBase ID: 306220
Molecular Formular: C18H20O4
Molecular Mass: 300.349
Monoisotopic Mass: 300.13615912
SMILES and InChIs

SMILES:
c1c(c(cc(c1)CC(CO)O)c1cc(c(cc1)O)CC=C)O
Canonical SMILES:
C=CCc1cc(ccc1O)c1cc(ccc1O)CC(CO)O
InChI:
InChI=1S/C18H20O4/c1-2-3-14-10-13(5-7-17(14)21)16-9-12(4-6-18(16)22)8-15(20)11-19/h2,4-7,9-10,15,19-22H,1,3,8,11H2
InChIKey:
LHJCLTLPXXKFTJ-UHFFFAOYSA-N

Cite this record

CBID:306220 http://www.chembase.cn/molecule-306220.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{4-hydroxy-3-[4-hydroxy-3-(prop-2-en-1-yl)phenyl]phenyl}propane-1,2-diol
IUPAC Traditional name
3-{4-hydroxy-3-[4-hydroxy-3-(prop-2-en-1-yl)phenyl]phenyl}propane-1,2-diol
Synonyms
Magnolignan C
CAS Number
93697-42-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02997
Data Source Data ID Price
BioBioPha
BBP02997 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.011551  H Acceptors
H Donor LogD (pH = 5.5) 3.002755 
LogD (pH = 7.4) 2.9924355  Log P 3.0028877 
Molar Refractivity 86.9767 cm3 Polarizability 34.454453 Å3
Polar Surface Area 80.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Oil expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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