Home > Compound List > Compound details
225110-25-8 molecular structure
click picture or here to close

(3R,8S,9Z)-heptadeca-1,9-dien-4,6-diyne-3,8-diol

ChemBase ID: 168858
Molecular Formular: C17H24O2
Molecular Mass: 260.37126
Monoisotopic Mass: 260.17763001
SMILES and InChIs

SMILES:
[C@H](C#CC#C[C@@H](O)/C=C\CCCCCCC)(C=C)O
Canonical SMILES:
CCCCCCC/C=C\[C@@H](C#CC#C[C@@H](C=C)O)O
InChI:
InChI=1S/C17H24O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,16-19H,2-3,5-9H2,1H3/b14-10-/t16-,17+/m1/s1
InChIKey:
QWCNQXNAFCBLLV-YWALDVPYSA-N

Cite this record

CBID:168858 http://www.chembase.cn/molecule-168858.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R,8S,9Z)-heptadeca-1,9-dien-4,6-diyne-3,8-diol
IUPAC Traditional name
falcalindiol
Synonyms
(3R,8S,9Z)-1,9-Heptadecadiene-4,6-diyne-3,8-diol
(+)-(3R,8S)-Falcarindiol
(3R),(8S)-Falcarindiol
3(R),8(S),9(Z)-Falcarindiol
(3R,8S)-Falcarindiol
1,9-Heptadecadiene-4,6-diyne-3,8-diol
Falcarindiol
CAS Number
225110-25-8
PubChem SID
162262990
PubChem CID
5281148

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5281148 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.025444  H Acceptors
H Donor LogD (pH = 5.5) 4.3750896 
LogD (pH = 7.4) 4.3750887  Log P 4.3750896 
Molar Refractivity 82.6257 cm3 Polarizability 30.612877 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Oil expand Show data source
MSDS Link
Download expand Show data source
Purity
97.0 expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - F101080 external link
Falcarindiol was isolated as an algicidal principle against the harmful red tide dinoflagellate, Heterocapsa circularisquama, from Notopterygii Rhizoma through bioassay-guided separation.To determine the ambiguous absolute structure of this active princip

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Nitz, S., et al.: J. Agric. Food Chem., 38, 1445 (1990)
  • • Alamsjah, M., et al.: J. Appl. Phycol., 20, 713 (1990)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle