Q105259754

[object Object]
Name8-[(6-methoxy-2-oxochromen-7-yl)oxy]-2,6-dimethylocta-2,6-dienal
WikidataQ105259754
Mol. formulaC20H22O5
CAS registry number-
Mol. weight342.3864

Representations

Temporary LOTUS idLTS0242852
Name8-[(6-methoxy-2-oxochromen-7-yl)oxy]-2,6-dimethylocta-2,6-dienal
Canonical SMILESCOc1cc2ccc(=O)oc2cc1OCC=C(C)CCC=C(C)C=O
2D SMILESCOc1cc2ccc(=O)oc2cc1OCC=C(C)CCC=C(C)C=O
IUPAC name8-[(6-methoxy-2-oxo-2H-chromen-7-yl)oxy]-2,6-dimethylocta-2,6-dienal
InChIInChI=1S/C20H22O5/c1-14(5-4-6-15(2)13-21)9-10-24-19-12-17-16(11-18(19)23-3)7-8-20(22)25-17/h6-9,11-13H,4-5,10H2,1-3H3
InChIKeySSKYVKAMMVPTNN-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2ccccc2C=CC1

Organism taxonomy


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

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsCoumarinsSimple coumarins

Molecular Properties

Total atom number47
Heavy atom number25
Bond count26
Number of carbons20
Minimal number of rings2
Maximal number of rings3

Molecular Descriptors

NP-likeness score 1
Alogp4.59
Alogp221.11
Apol 53.8794
Bpol 31.7146
EccentricConnectivityIndexDescriptor 611
FmfDescriptor 0.4
Fsp3 0.3
FragmentComplexityDescriptor 1704.05
PetitjeanNumber 0.4667
LipinskiRuleOf5Failures 0
WienerPathNumber1806
Xlogp 3.861
ZagrebIndex 120
TopoPSA 65.74