Q105211148

[object Object]
Name2-[(1r,4r,4as,8as)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]prop-2-enoic acid
WikidataQ105211148
Mol. formulaC15H22O2
CAS registry number-
Mol. weight234.3345

Representations

Temporary LOTUS idLTS0247705
Name2-[(1r,4r,4as,8as)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]prop-2-enoic acid
Canonical SMILESC=C(C(=O)O)[C@@H]1CC[C@@H](C)[C@@H]2CCC(C)=C[C@H]21
2D SMILESC=C(C(=O)O)C1CCC(C)C2CCC(C)=CC12
IUPAC name2-[(1R,4R,4aS,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]prop-2-enoic acid
InChIInChI=1S/C15H22O2/c1-9-4-6-12-10(2)5-7-13(14(12)8-9)11(3)15(16)17/h8,10,12-14H,3-7H2,1-2H3,(H,16,17)/t10-,12+,13+,14-/m1/s1
InChIKeyPLQMEXSCSAIXGB-VZZFWQQMSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=CC2CCCCC2CC1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Artemisia  Artemisia annua 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 1.6
Alogp3.92
Alogp215.34
Apol 42.6734
Bpol 25.0086
EccentricConnectivityIndexDescriptor 200
FmfDescriptor 0.5882
Fsp3 0.6667
FragmentComplexityDescriptor 1328.02
PetitjeanNumber 0.4286
LipinskiRuleOf5Failures 0
WienerPathNumber476
Xlogp 4.592
ZagrebIndex 88
TopoPSA 37.3