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58436-28-5 molecular structure
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5-[2-(4-hydroxyphenyl)ethyl]benzene-1,3-diol

ChemBase ID: 6078
Molecular Formular: C14H14O3
Molecular Mass: 230.25916
Monoisotopic Mass: 230.09429431
SMILES and InChIs

SMILES:
c1(cc(cc(CCc2ccc(O)cc2)c1)O)O
Canonical SMILES:
Oc1ccc(cc1)CCc1cc(O)cc(c1)O
InChI:
InChI=1S/C14H14O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h3-9,15-17H,1-2H2
InChIKey:
HITJFUSPLYBJPE-UHFFFAOYSA-N

Cite this record

CBID:6078 http://www.chembase.cn/molecule-6078.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[2-(4-hydroxyphenyl)ethyl]benzene-1,3-diol
IUPAC Traditional name
dihydroresveratrol
Synonyms
Dihydroresveratrol
Dihydro-resveratrol
5-[2-(4-hydroxyphenyl)ethyl]benzene-1,3-diol
Dihydroresveratrol
CAS Number
58436-28-5
PubChem SID
99444937
160969503
PubChem CID
185914
Wikipedia Title
Dihydro-resveratrol

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
BioBioPha
BBP01778 Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 9.303525  H Acceptors
H Donor LogD (pH = 5.5) 3.5988448 
LogD (pH = 7.4) 3.593547  Log P 3.5989125 
Molar Refractivity 66.3389 cm3 Polarizability 25.26073 Å3
Polar Surface Area 60.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P 2.45  LOG S -3.45 
Solubility (Water) 8.12e-02 g/l 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

DrugBank DrugBank Wikipedia Wikipedia
DrugBank - DB08466 external link
Drug information: experimental

REFERENCES

REFERENCES

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PATENTS

PATENTS

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