Q105366050

[object Object]
Name(2-{5-hydroxy-4-methyl-2-[(2-methylpropanoyl)oxy]phenyl}oxiran-2-yl)methyl 3-phenylprop-2-enoate
WikidataQ105366050
Mol. formulaC23H24O6
CAS registry number-
Mol. weight396.4339

Representations

Temporary LOTUS idLTS0246293
Name(2-{5-hydroxy-4-methyl-2-[(2-methylpropanoyl)oxy]phenyl}oxiran-2-yl)methyl 3-phenylprop-2-enoate
Canonical SMILESCc1cc(OC(=O)C(C)C)c(C2(COC(=O)C=Cc3ccccc3)CO2)cc1O
2D SMILESCc1cc(OC(=O)C(C)C)c(C2(COC(=O)C=Cc3ccccc3)CO2)cc1O
IUPAC name(2-{5-hydroxy-4-methyl-2-[(2-methylpropanoyl)oxy]phenyl}oxiran-2-yl)methyl 3-phenylprop-2-enoate
InChIInChI=1S/C23H24O6/c1-15(2)22(26)29-20-11-16(3)19(24)12-18(20)23(14-28-23)13-27-21(25)10-9-17-7-5-4-6-8-17/h4-12,15,24H,13-14H2,1-3H3
InChIKeyYVVMBCWQGUAIEG-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO(CC=Cc1ccccc1)CC2(OC2)c3ccccc3

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Ageratina  Ageratina anisochroma Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and Phenylpropanoids|Polyketides||

Molecular Properties

Total atom number53
Heavy atom number29
Bond count31
Number of carbons23
Minimal number of rings3
Maximal number of rings3

Molecular Descriptors

NP-likeness score 1.01
Alogp4.43
Alogp219.58
Apol 61.295
Bpol 33.901
EccentricConnectivityIndexDescriptor 721
FmfDescriptor 0.6897
Fsp3 0.3043
FragmentComplexityDescriptor 2213.06
PetitjeanNumber 0.4667
LipinskiRuleOf5Failures 0
WienerPathNumber2485
Xlogp 3.481
ZagrebIndex 150
TopoPSA 85.36