Q105169725

[object Object]
Name2-(hydroxymethyl)-6-(oct-1-en-3-yloxy)oxane-3,4,5-triol
WikidataQ105169725
Mol. formulaC14H26O6
CAS registry number-
Mol. weight290.3532

Representations

Temporary LOTUS idLTS0272365
Name2-(hydroxymethyl)-6-(oct-1-en-3-yloxy)oxane-3,4,5-triol
Canonical SMILESC=CC(CCCCC)OC1OC(CO)C(O)C(O)C1O
2D SMILESC=CC(CCCCC)OC1OC(CO)C(O)C(O)C1O
IUPAC name2-(hydroxymethyl)-6-(oct-1-en-3-yloxy)oxane-3,4,5-triol
InChIInChI=1S/C14H26O6/c1-3-5-6-7-9(4-2)19-14-13(18)12(17)11(16)10(8-15)20-14/h4,9-18H,2-3,5-8H2,1H3
InChIKeyMPSRBJBPHXIOFN-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko Frameworknot applicable

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Mentha  Mentha spicata Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Meehania  Meehania urticifolia Wikidata logo
Ref:
Wikidata logo

KingdomPhylumFamilyGenusSpeciesLink to taxonomy
 Plantae  Tracheophyta  Plantaginaceae  Bacopa  Bacopa monniera 
Ref:

Chemical ontology


PathwaySuperclassClass
Fatty acidsFatty acyl glycosidesFatty acyl glycosides of mono- and disaccharides

Molecular Properties

Total atom number46
Heavy atom number20
Bond count20
Number of carbons14
Minimal number of rings1
Maximal number of rings1

Molecular Descriptors

NP-likeness score 1
Alogp0.78
Alogp20.61
Apol 46.7886
Bpol 32.2554
EccentricConnectivityIndexDescriptor 337
FmfDescriptor 0.3
Fsp3 0.8571
FragmentComplexityDescriptor 1736.06
PetitjeanNumber 0.4545
LipinskiRuleOf5Failures 0
WienerPathNumber866
Xlogp 1.599
ZagrebIndex 92
TopoPSA 99.38