Q105349196

[object Object]
Name(2e)-n-(2-{3-hydroxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethyl)-3-methanesulfonylprop-2-enimidic acid
WikidataQ105349196
Mol. formulaC17H23NO5S
CAS registry number-
Mol. weight353.435

Representations

Temporary LOTUS idLTS0187253
Name(2e)-n-(2-{3-hydroxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethyl)-3-methanesulfonylprop-2-enimidic acid
Canonical SMILESCC(C)=CCOc1ccc(CCN=C(O)/C=C/S(C)(=O)=O)cc1O
2D SMILESCC(C)=CCOc1ccc(CCN=C(O)C=CS(C)(=O)=O)cc1O
IUPAC name(2E)-N-(2-{3-hydroxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethyl)-3-methanesulfonylprop-2-enimidic acid
InChIInChI=1S/C17H23NO5S/c1-13(2)7-10-23-16-5-4-14(12-15(16)19)6-9-18-17(20)8-11-24(3,21)22/h4-5,7-8,11-12,19H,6,9-10H2,1-3H3,(H,18,20)/b11-8+
InChIKeyYJDWFOYXEJUGOR-DHZHZOJOSA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccccc1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Rutaceae  Glycosmis  Glycosmis chlorosperma Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Terpenoids--

Molecular Properties

Total atom number47
Heavy atom number24
Bond count24
Number of carbons17
Minimal number of rings1
Maximal number of rings1

Molecular Descriptors

NP-likeness score 0.79
Alogp2.39
Alogp25.7
Apol 53.2662
Bpol 34.8558
EccentricConnectivityIndexDescriptor 580
FmfDescriptor 0.25
Fsp3 0.3529
FragmentComplexityDescriptor 1657.07
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber1751
Xlogp 2.338
ZagrebIndex 112
TopoPSA 104.57