Q105203352

[object Object]
NameMethyl (2e)-3-{4-hydroxy-3-[(2e)-4-hydroxy-3-methylbut-2-en-1-yl]phenyl}prop-2-enoate
WikidataQ105203352
Mol. formulaC15H18O4
CAS registry number-
Mol. weight262.3016

Representations

Temporary LOTUS idLTS0203709
NameMethyl (2e)-3-{4-hydroxy-3-[(2e)-4-hydroxy-3-methylbut-2-en-1-yl]phenyl}prop-2-enoate
Canonical SMILESCOC(=O)/C=C/c1ccc(O)c(C/C=C(\C)CO)c1
2D SMILESCOC(=O)C=Cc1ccc(O)c(CC=C(C)CO)c1
IUPAC namemethyl (2E)-3-{4-hydroxy-3-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]phenyl}prop-2-enoate
InChIInChI=1S/C15H18O4/c1-11(10-16)3-6-13-9-12(4-7-14(13)17)5-8-15(18)19-2/h3-5,7-9,16-17H,6,10H2,1-2H3/b8-5+,11-3+
InChIKeyOYJOYSKCSSWMJZ-GQHUZBHDSA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccccc1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Artemisia  Artemisia xanthochroa Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsPhenylpropanoids (C6-C3)Cinnamic acids and derivatives

Molecular Properties

Total atom number37
Heavy atom number19
Bond count19
Number of carbons15
Minimal number of rings1
Maximal number of rings1

Molecular Descriptors

NP-likeness score 1.01
Alogp2.65
Alogp27.03
Apol 41.6103
Bpol 22.5517
EccentricConnectivityIndexDescriptor 335
FmfDescriptor 0.3158
Fsp3 0.2667
FragmentComplexityDescriptor 1027.04
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber814
Xlogp 1.611
ZagrebIndex 86
TopoPSA 66.76