Q105177709

[object Object]
Name(4s,4ar,8as)-3,4a,8,8-tetramethyl-4-(3-oxobutyl)-5,6,7,8a-tetrahydro-4h-naphthalen-1-one
WikidataQ105177709
Mol. formulaC18H28O2
CAS registry number-
Mol. weight276.4144

Representations

Temporary LOTUS idLTS0212790
Name(4s,4ar,8as)-3,4a,8,8-tetramethyl-4-(3-oxobutyl)-5,6,7,8a-tetrahydro-4h-naphthalen-1-one
Canonical SMILESCC(=O)CC[C@H]1C(C)=CC(=O)[C@H]2C(C)(C)CCC[C@@]21C
2D SMILESCC(=O)CCC1C(C)=CC(=O)C2C(C)(C)CCCC12C
IUPAC name(4S,4aR,8aS)-3,4a,8,8-tetramethyl-4-(3-oxobutyl)-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-one
InChIInChI=1S/C18H28O2/c1-12-11-15(20)16-17(3,4)9-6-10-18(16,5)14(12)8-7-13(2)19/h11,14,16H,6-10H2,1-5H3/t14-,16-,18+/m0/s1
InChIKeyNDTDEVRGTYZRRA-QILLFSRXSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=CCC2CCCCC2C1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Haplopappus  Haplopappus parvifolius Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsDiterpenoidsNorlabdane diterpenoids

Molecular Properties

Total atom number48
Heavy atom number20
Bond count21
Number of carbons18
Minimal number of rings2
Maximal number of rings3

Molecular Descriptors

NP-likeness score 1.05
Alogp3.36
Alogp211.32
Apol 51.9542
Bpol 32.5258
EccentricConnectivityIndexDescriptor 263
FmfDescriptor 0.5
Fsp3 0.7778
FragmentComplexityDescriptor 2021.02
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber719
Xlogp 4.22
ZagrebIndex 108
TopoPSA 34.14