Q104375310

[object Object]
Name1,2,6-trimethyl-8-methylidenetricyclo[5.3.1.0²,⁶]undecan-11-yl acetate
WikidataQ104375310
Mol. formulaC17H26O2
CAS registry number-
Mol. weight262.3878

Representations

Temporary LOTUS idLTS0188766
Name1,2,6-trimethyl-8-methylidenetricyclo[5.3.1.0²,⁶]undecan-11-yl acetate
Canonical SMILESC=C1CCC2(C)C(OC(C)=O)C1C1(C)CCCC21C
2D SMILESC=C1CCC2(C)C(OC(C)=O)C1C1(C)CCCC21C
IUPAC name1,2,6-trimethyl-8-methylidenetricyclo[5.3.1.0²,⁶]undecan-11-yl acetate
InChIInChI=1S/C17H26O2/c1-11-7-10-16(4)14(19-12(2)18)13(11)15(3)8-6-9-17(15,16)5/h13-14H,1,6-10H2,2-5H3
InChIKeyQPTZYJXATXUWLY-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1CC2CC(C1)C3CCCC23

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Gymnomitriaceae  Gymnomitrion  Gymnomitrion obtusum Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Gymnomitriaceae  Gymnomitrion  Gymnomitrion obtusum Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Aytoniaceae  Reboulia  Reboulia hemisphaerica Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSesquiterpenoidsGymnomitrane sesquiterpenoids

Molecular Properties

Total atom number45
Heavy atom number19
Bond count21
Number of carbons17
Minimal number of rings3
Maximal number of rings6

Molecular Descriptors

NP-likeness score 1.01
Alogp3.48
Alogp212.09
Apol 48.8606
Bpol 31.2974
EccentricConnectivityIndexDescriptor 220
FmfDescriptor 0.5789
Fsp3 0.8235
FragmentComplexityDescriptor 1867.02
PetitjeanNumber 0.4286
LipinskiRuleOf5Failures 0
WienerPathNumber560
Xlogp 4.762
ZagrebIndex 114
TopoPSA 26.3