Q105246776

[object Object]
Name5-[(2r)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl]-2h-1,3-benzodioxole
WikidataQ105246776
Mol. formulaC21H24O5
CAS registry number-
Mol. weight356.4131

Representations

Temporary LOTUS idLTS0246998
Name5-[(2r)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl]-2h-1,3-benzodioxole
Canonical SMILESC=CCc1cc(OC)c(O[C@H](C)Cc2ccc3c(c2)OCO3)c(OC)c1
2D SMILESC=CCc1cc(OC)c(OC(C)Cc2ccc3c(c2)OCO3)c(OC)c1
IUPAC name5-[(2R)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl]-2H-1,3-benzodioxole
InChIInChI=1S/C21H24O5/c1-5-6-15-11-19(22-3)21(20(12-15)23-4)26-14(2)9-16-7-8-17-18(10-16)25-13-24-17/h5,7-8,10-12,14H,1,6,9,13H2,2-4H3/t14-/m1/s1
InChIKeyRWVKIBNZXPURCC-CQSZACIVSA-N
Deep SMILEScould not be computed
Murcko FrameworkO(c1ccccc1)CCc2ccc3OCOc3c2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Myristicaceae  Virola  Virola carinata Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Myristicaceae  Virola  Virola surinamensis Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsLignansNeolignans

Molecular Properties

Total atom number50
Heavy atom number26
Bond count28
Number of carbons21
Minimal number of rings3
Maximal number of rings4

Molecular Descriptors

NP-likeness score 1
Alogp4.84
Alogp223.42
Apol 56.973
Bpol 35.817
EccentricConnectivityIndexDescriptor 597
FmfDescriptor 0.6923
Fsp3 0.3333
FragmentComplexityDescriptor 2054.05
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber1790
Xlogp 4.877
ZagrebIndex 132
TopoPSA 46.15