Q105268135

[object Object]
Name2-[(3,10-dihydroxydec-8-en-4,6-diyn-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
WikidataQ105268135
Mol. formulaC16H22O8
CAS registry number-
Mol. weight342.3417

Representations

Temporary LOTUS idLTS0199177
Name2-[(3,10-dihydroxydec-8-en-4,6-diyn-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Canonical SMILESOCC=CC#CC#CC(O)CCOC1OC(CO)C(O)C(O)C1O
2D SMILESOCC=CC#CC#CC(O)CCOC1OC(CO)C(O)C(O)C1O
IUPAC name2-[(3,10-dihydroxydec-8-en-4,6-diyn-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
InChIInChI=1S/C16H22O8/c17-8-5-3-1-2-4-6-11(19)7-9-23-16-15(22)14(21)13(20)12(10-18)24-16/h3,5,11-22H,7-10H2
InChIKeyTZGLJFHSHFYCQU-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko Frameworknot applicable

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Bidens  Bidens parviflora Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Bidens  Bidens bipinnata Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Fatty acidsFatty acylsFatty alcohols

Molecular Properties

Total atom number46
Heavy atom number24
Bond count24
Number of carbons16
Minimal number of rings1
Maximal number of rings1

Molecular Descriptors

NP-likeness score 1
Alogp-1.44
Alogp22.09
Apol 49.2454
Bpol 27.8826
EccentricConnectivityIndexDescriptor 598
FmfDescriptor 0.25
Fsp3 0.625
FragmentComplexityDescriptor 1564.08
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 1
WienerPathNumber1724
Xlogp -0.974
ZagrebIndex 108
TopoPSA 139.84