Q105227965

[object Object]
NameMethyl (7r)-3-hydroxy-7-(prop-1-en-2-yl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate
WikidataQ105227965
Mol. formulaC15H18O3
CAS registry number-
Mol. weight246.3022

Representations

Temporary LOTUS idLTS0190825
NameMethyl (7r)-3-hydroxy-7-(prop-1-en-2-yl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate
Canonical SMILESC=C(C)[C@@H]1CCc2cc(O)cc(C(=O)OC)c2C1
2D SMILESC=C(C)C1CCc2cc(O)cc(C(=O)OC)c2C1
IUPAC namemethyl (7R)-3-hydroxy-7-(prop-1-en-2-yl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate
InChIInChI=1S/C15H18O3/c1-9(2)10-4-5-11-6-12(16)8-14(13(11)7-10)15(17)18-3/h6,8,10,16H,1,4-5,7H2,2-3H3/t10-/m1/s1
InChIKeyQTXBUQHQOMWGJN-SNVBAGLBSA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccc2c(c1)CCCC2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Ligularia  Ligularia dentata Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Rosaceae  Sorbus  Sorbus cuspidata Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Ligularia  Ligularia dentata Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Ligularia  Ligularia nanchuanica Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSesquiterpenoidsNoreudesmane sesquiterpenoids

Molecular Properties

Total atom number36
Heavy atom number18
Bond count19
Number of carbons15
Minimal number of rings2
Maximal number of rings3

Molecular Descriptors

NP-likeness score 1.01
Alogp3.69
Alogp213.65
Apol 40.8083
Bpol 22.5517
EccentricConnectivityIndexDescriptor 233
FmfDescriptor 0.5556
Fsp3 0.4
FragmentComplexityDescriptor 1063.03
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber570
Xlogp 3.783
ZagrebIndex 92
TopoPSA 46.53