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(3R,8S,9Z)-heptadeca-1,9-dien-4,6-diyne-3,8-diol
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ChemBase ID:
168858
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Molecular Formular:
C17H24O2
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Molecular Mass:
260.37126
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Monoisotopic Mass:
260.17763001
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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
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Cite this record
CBID:168858 http://www.chembase.cn/molecule-168858.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(3R,8S,9Z)-heptadeca-1,9-dien-4,6-diyne-3,8-diol
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IUPAC Traditional name
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Synonyms
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(3R,8S,9Z)-1,9-Heptadecadiene-4,6-diyne-3,8-diol
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(+)-(3R,8S)-Falcarindiol
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(3R),(8S)-Falcarindiol
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3(R),8(S),9(Z)-Falcarindiol
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(3R,8S)-Falcarindiol
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1,9-Heptadecadiene-4,6-diyne-3,8-diol
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Falcarindiol
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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13.025444
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H Acceptors
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2
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H Donor
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2
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LogD (pH = 5.5)
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4.3750896
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LogD (pH = 7.4)
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4.3750887
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Log P
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4.3750896
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Molar Refractivity
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82.6257 cm3
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Polarizability
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30.612877 Å3
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Polar Surface Area
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40.46 Å2
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Rotatable Bonds
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11
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Physical Property
Safety Information
Product Information
Bioassay(PubChem)
Apperance
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Oil
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Show
data source
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Purity
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97.0
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Show
data source
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Certificate of Analysis
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DETAILS
DETAILS
TRC
Toronto Research Chemicals -
F101080
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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 |
PATENTS
PATENTS
PubChem Patent
Google Patent