Q105014221

[object Object]
Name(1r,3as,8as)-7-(hydroxymethyl)-1-isopropyl-3a-methyl-1,2,3,5,6,8a-hexahydroazulen-4-one
WikidataQ105014221
Mol. formulaC15H24O2
CAS registry number-
Mol. weight236.3504

Representations

Temporary LOTUS idLTS0253437
Name(1r,3as,8as)-7-(hydroxymethyl)-1-isopropyl-3a-methyl-1,2,3,5,6,8a-hexahydroazulen-4-one
Canonical SMILESCC(C)[C@H]1CC[C@]2(C)C(=O)CCC(CO)=C[C@H]12
2D SMILESCC(C)C1CCC2(C)C(=O)CCC(CO)=CC12
IUPAC name(1R,3aS,8aS)-7-(hydroxymethyl)-3a-methyl-1-(propan-2-yl)-1,2,3,3a,4,5,6,8a-octahydroazulen-4-one
InChIInChI=1S/C15H24O2/c1-10(2)12-6-7-15(3)13(12)8-11(9-16)4-5-14(15)17/h8,10,12-13,16H,4-7,9H2,1-3H3/t12-,13-,15+/m1/s1
InChIKeyGOLVWBBRGXFBMA-NFAWXSAZSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=CC2CCCC2CCC1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Senecio  Senecio vulgaris Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Terpenoids|TerpenoidsSesquiterpenoids|SesquiterpenoidsSativane sesquiterpenoids|Cadinane sesquiterpenoids

Molecular Properties

Total atom number41
Heavy atom number17
Bond count18
Number of carbons15
Minimal number of rings2
Maximal number of rings3

Molecular Descriptors

NP-likeness score 1.03
Alogp2.72
Alogp27.38
Apol 44.007
Bpol 27.195
EccentricConnectivityIndexDescriptor 196
FmfDescriptor 0.5882
Fsp3 0.8
FragmentComplexityDescriptor 1492.02
PetitjeanNumber 0.4286
LipinskiRuleOf5Failures 0
WienerPathNumber454
Xlogp 2.177
ZagrebIndex 90
TopoPSA 37.3