Q105134683

[object Object]
Name2-{[2-(4a-methyl-8-methylidene-octahydronaphthalen-2-yl)propan-2-yl]oxy}oxane-3,4,5-triol
WikidataQ105134683
Mol. formulaC20H34O5
CAS registry number-
Mol. weight354.4817

Representations

Temporary LOTUS idLTS0046948
Name2-{[2-(4a-methyl-8-methylidene-octahydronaphthalen-2-yl)propan-2-yl]oxy}oxane-3,4,5-triol
Canonical SMILESC=C1CCCC2(C)CCC(C(C)(C)OC3OCC(O)C(O)C3O)CC12
2D SMILESC=C1CCCC2(C)CCC(C(C)(C)OC3OCC(O)C(O)C3O)CC12
IUPAC name2-{[2-(4a-methyl-8-methylidene-decahydronaphthalen-2-yl)propan-2-yl]oxy}oxane-3,4,5-triol
InChIInChI=1S/C20H34O5/c1-12-6-5-8-20(4)9-7-13(10-14(12)20)19(2,3)25-18-17(23)16(22)15(21)11-24-18/h13-18,21-23H,1,5-11H2,2-4H3
InChIKeyJTAFQMVMOSJGMB-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1CCC2CCCCC2C1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Lessingia  Lessingia glandulifera Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSesquiterpenoidsEudesmane sesquiterpenoids

Molecular Properties

Total atom number59
Heavy atom number25
Bond count27
Number of carbons20
Minimal number of rings3
Maximal number of rings4

Molecular Descriptors

NP-likeness score 1.41
Alogp2.48
Alogp26.17
Apol 61.881
Bpol 41.001
EccentricConnectivityIndexDescriptor 495
FmfDescriptor 0.72
Fsp3 0.9
FragmentComplexityDescriptor 3121.05
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber1468
Xlogp 3.965
ZagrebIndex 138
TopoPSA 79.15