Q105119957

[object Object]
Name7-methoxy-6-(3-methylbut-2-en-1-yl)-3-(2-methylbut-3-en-2-yl)chromen-2-one
WikidataQ105119957
Mol. formulaC20H24O3
CAS registry number-
Mol. weight312.4035

Representations

Temporary LOTUS idLTS0049980
Name7-methoxy-6-(3-methylbut-2-en-1-yl)-3-(2-methylbut-3-en-2-yl)chromen-2-one
Canonical SMILESC=CC(C)(C)c1cc2cc(CC=C(C)C)c(OC)cc2oc1=O
2D SMILESC=CC(C)(C)c1cc2cc(CC=C(C)C)c(OC)cc2oc1=O
IUPAC name7-methoxy-6-(3-methylbut-2-en-1-yl)-3-(2-methylbut-3-en-2-yl)-2H-chromen-2-one
InChIInChI=1S/C20H24O3/c1-7-20(4,5)16-11-15-10-14(9-8-13(2)3)17(22-6)12-18(15)23-19(16)21/h7-8,10-12H,1,9H2,2-6H3
InChIKeyITCYTGAJOJILCW-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2ccccc2C=CC1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Rutaceae  Ruta  Ruta pinnata Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Rutaceae  Clausena  Clausena anisata Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsCoumarinsSimple coumarins

Molecular Properties

Total atom number47
Heavy atom number23
Bond count24
Number of carbons20
Minimal number of rings2
Maximal number of rings3

Molecular Descriptors

NP-likeness score 1
Alogp5.48
Alogp229.98
Apol 53.609
Bpol 31.027
EccentricConnectivityIndexDescriptor 402
FmfDescriptor 0.4348
Fsp3 0.35
FragmentComplexityDescriptor 1798.03
PetitjeanNumber 0.4545
LipinskiRuleOf5Failures 1
WienerPathNumber1186
Xlogp 6.661
ZagrebIndex 118
TopoPSA 39.44