Home > Compound List > Compound details
41137-86-4 molecular structure
click picture or here to close

(5S)-1,7-bis(3,4-dihydroxyphenyl)-5-hydroxyheptan-3-one

ChemBase ID: 305448
Molecular Formular: C19H22O6
Molecular Mass: 346.37438
Monoisotopic Mass: 346.14163842
SMILES and InChIs

SMILES:
c1(c(ccc(c1)CCC(=O)C[C@H](CCc1ccc(c(c1)O)O)O)O)O
Canonical SMILES:
O[C@H](CC(=O)CCc1ccc(c(c1)O)O)CCc1ccc(c(c1)O)O
InChI:
InChI=1S/C19H22O6/c20-14(5-1-12-3-7-16(22)18(24)9-12)11-15(21)6-2-13-4-8-17(23)19(25)10-13/h3-4,7-10,14,20,22-25H,1-2,5-6,11H2/t14-/m0/s1
InChIKey:
MVIYWFBLVAFZID-AWEZNQCLSA-N

Cite this record

CBID:305448 http://www.chembase.cn/molecule-305448.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5S)-1,7-bis(3,4-dihydroxyphenyl)-5-hydroxyheptan-3-one
IUPAC Traditional name
(5S)-1,7-bis(3,4-dihydroxyphenyl)-5-hydroxyheptan-3-one
Synonyms
Hirsutanonol
CAS Number
41137-86-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01943
Data Source Data ID Price
BioBioPha
BBP01943 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.083943  H Acceptors
H Donor LogD (pH = 5.5) 3.1080494 
LogD (pH = 7.4) 3.0992768  Log P 3.1081617 
Molar Refractivity 93.4817 cm3 Polarizability 35.875645 Å3
Polar Surface Area 118.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle