Q104995358

[object Object]
Name7-isopropyl-3-methoxy-1,4a-dimethyl-5,6-dihydronaphthalen-2-one
WikidataQ104995358
Mol. formulaC16H22O2
CAS registry number-
Mol. weight246.3453

Representations

Temporary LOTUS idLTS0210225
Name7-isopropyl-3-methoxy-1,4a-dimethyl-5,6-dihydronaphthalen-2-one
Canonical SMILESCOC1=CC2(C)CCC(C(C)C)=CC2=C(C)C1=O
2D SMILESCOC1=CC2(C)CCC(C(C)C)=CC2=C(C)C1=O
IUPAC name3-methoxy-1,4a-dimethyl-7-(propan-2-yl)-2,4a,5,6-tetrahydronaphthalen-2-one
InChIInChI=1S/C16H22O2/c1-10(2)12-6-7-16(4)9-14(18-5)15(17)11(3)13(16)8-12/h8-10H,6-7H2,1-5H3
InChIKeyFHNDXUYNRPSKDT-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=CCCC2C=CCC=C12

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Parthenium  Parthenium argentatum Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Terpenoids|TerpenoidsSesquiterpenoids|SesquiterpenoidsDaucane sesquiterpenoids|Eudesmane sesquiterpenoids

Molecular Properties

Total atom number40
Heavy atom number18
Bond count19
Number of carbons16
Minimal number of rings2
Maximal number of rings3

Molecular Descriptors

NP-likeness score 1.08
Alogp3.23
Alogp210.44
Apol 44.4334
Bpol 26.9246
EccentricConnectivityIndexDescriptor 242
FmfDescriptor 0.5556
Fsp3 0.5625
FragmentComplexityDescriptor 1375.02
PetitjeanNumber 0.4444
LipinskiRuleOf5Failures 0
WienerPathNumber552
Xlogp 4.071
ZagrebIndex 96
TopoPSA 26.3