Q105350930

[object Object]
Name8,12-dimethyl-4-methylidene-2-oxatricyclo[7.3.1.0⁵,¹³]tridec-11-en-3-one
WikidataQ105350930
Mol. formulaC15H20O2
CAS registry number-
Mol. weight232.3187

Representations

Temporary LOTUS idLTS0239249
Name8,12-dimethyl-4-methylidene-2-oxatricyclo[7.3.1.0⁵,¹³]tridec-11-en-3-one
Canonical SMILESC=C1C(=O)OC2C(C)=CCC3C(C)CCC1C23
2D SMILESC=C1C(=O)OC2C(C)=CCC3C(C)CCC1C23
IUPAC name8,12-dimethyl-4-methylidene-2-oxatricyclo[7.3.1.0⁵,¹³]tridec-11-en-3-one
InChIInChI=1S/C15H20O2/c1-8-4-7-12-10(3)15(16)17-14-9(2)5-6-11(8)13(12)14/h5,8,11-14H,3-4,6-7H2,1-2H3
InChIKeyYNGRUBMFJCWPHB-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CCC2CCCC3CC=CC1C32

Organism taxonomy


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

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

Chemical ontology


PathwaySuperclassClass
TerpenoidsSesquiterpenoidsArteminisin

Molecular Properties

Total atom number37
Heavy atom number17
Bond count19
Number of carbons15
Minimal number of rings3
Maximal number of rings7

Molecular Descriptors

NP-likeness score 0.98
Alogp3.49
Alogp212.19
Apol 41.3399
Bpol 24.7381
EccentricConnectivityIndexDescriptor 199
FmfDescriptor 0.7647
Fsp3 0.6667
FragmentComplexityDescriptor 1249.02
PetitjeanNumber 0.4286
LipinskiRuleOf5Failures 0
WienerPathNumber434
Xlogp 3.386
ZagrebIndex 96
TopoPSA 26.3