Q104992191

[object Object]
Name(1s,3r,8r,8as)-1-hydroxy-3,8-dimethyl-5-(prop-1-en-2-yl)-3,4,6,7,8,8a-hexahydro-1h-naphthalen-2-one
WikidataQ104992191
Mol. formulaC15H22O2
CAS registry number-
Mol. weight234.3345

Representations

Temporary LOTUS idLTS0199894
Name(1s,3r,8r,8as)-1-hydroxy-3,8-dimethyl-5-(prop-1-en-2-yl)-3,4,6,7,8,8a-hexahydro-1h-naphthalen-2-one
Canonical SMILESC=C(C)C1=C2C[C@@H](C)C(=O)[C@@H](O)[C@H]2[C@H](C)CC1
2D SMILESC=C(C)C1=C2CC(C)C(=O)C(O)C2C(C)CC1
IUPAC name(1S,3R,8R,8aS)-1-hydroxy-3,8-dimethyl-5-(prop-1-en-2-yl)-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-one
InChIInChI=1S/C15H22O2/c1-8(2)11-6-5-9(3)13-12(11)7-10(4)14(16)15(13)17/h9-10,13,15,17H,1,5-7H2,2-4H3/t9-,10-,13+,15+/m1/s1
InChIKeyFADWFQYYMOXRJB-NRWDQBFYSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=C2CCCCC2CCC1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Ligularia  Ligularia songarica Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSesquiterpenoidsCadinane sesquiterpenoids

Molecular Properties

Total atom number39
Heavy atom number17
Bond count18
Number of carbons15
Minimal number of rings2
Maximal number of rings3

Molecular Descriptors

NP-likeness score 1.03
Alogp3.03
Alogp29.17
Apol 42.6734
Bpol 25.0086
EccentricConnectivityIndexDescriptor 191
FmfDescriptor 0.5882
Fsp3 0.6667
FragmentComplexityDescriptor 1328.02
PetitjeanNumber 0.4286
LipinskiRuleOf5Failures 0
WienerPathNumber454
Xlogp 2.661
ZagrebIndex 90
TopoPSA 37.3