Q104909742

[object Object]
Name1a-isopropyl-3a-methyl-2h,3h,4h,7h,8h-azuleno[3,3a-b]oxirene-6-carbaldehyde
WikidataQ104909742
Mol. formulaC15H22O2
CAS registry number-
Mol. weight234.3345

Representations

Temporary LOTUS idLTS0006047
Name1a-isopropyl-3a-methyl-2h,3h,4h,7h,8h-azuleno[3,3a-b]oxirene-6-carbaldehyde
Canonical SMILESCC(C)C12CCC3(C)CC=C(C=O)CCC31O2
2D SMILESCC(C)C12CCC3(C)CC=C(C=O)CCC31O2
IUPAC name3a-methyl-1a-(propan-2-yl)-1aH,2H,3H,3aH,4H,7H,8H-azuleno[3,3a-b]oxirene-6-carbaldehyde
InChIInChI=1S/C15H22O2/c1-11(2)14-9-8-13(3)6-4-12(10-16)5-7-15(13,14)17-14/h4,10-11H,5-9H2,1-3H3
InChIKeyADQAOLOAIMXAQN-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1C2CCC3CC=CCCC123

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Rosaceae  Rosa  Rosa rugosa Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSesquiterpenoidsDaucane sesquiterpenoids

Molecular Properties

Total atom number39
Heavy atom number17
Bond count19
Number of carbons15
Minimal number of rings3
Maximal number of rings6

Molecular Descriptors

NP-likeness score 1.27
Alogp2.92
Alogp28.54
Apol 42.6734
Bpol 26.9246
EccentricConnectivityIndexDescriptor 225
FmfDescriptor 0.6471
Fsp3 0.8
FragmentComplexityDescriptor 1409.02
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber450
Xlogp 2.468
ZagrebIndex 102
TopoPSA 29.6