Q105269197

[object Object]
Name5,7-dimethoxy-6-(3-methyl-2-oxobutyl)chromen-2-one
WikidataQ105269197
Mol. formulaC16H18O5
CAS registry number-
Mol. weight290.3117

Representations

Temporary LOTUS idLTS0215839
Name5,7-dimethoxy-6-(3-methyl-2-oxobutyl)chromen-2-one
Canonical SMILESCOc1cc2oc(=O)ccc2c(OC)c1CC(=O)C(C)C
2D SMILESCOc1cc2oc(=O)ccc2c(OC)c1CC(=O)C(C)C
IUPAC name5,7-dimethoxy-6-(3-methyl-2-oxobutyl)-2H-chromen-2-one
InChIInChI=1S/C16H18O5/c1-9(2)12(17)7-11-13(19-3)8-14-10(16(11)20-4)5-6-15(18)21-14/h5-6,8-9H,7H2,1-4H3
InChIKeyUBBJEHXBMMIIEU-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2ccccc2C=CC1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Rutaceae  Toddalia  Toddalia asiatica Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Rutaceae  Toddalia  Toddalia asiatica Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsCoumarinsSimple coumarins

Molecular Properties

Total atom number39
Heavy atom number21
Bond count22
Number of carbons16
Minimal number of rings2
Maximal number of rings3

Molecular Descriptors

NP-likeness score 1.02
Alogp2.89
Alogp28.36
Apol 44.1723
Bpol 27.3417
EccentricConnectivityIndexDescriptor 314
FmfDescriptor 0.4762
Fsp3 0.375
FragmentComplexityDescriptor 1180.05
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber874
Xlogp 2.718
ZagrebIndex 106
TopoPSA 65.74