Q82276918

[object Object]
Name2-[(1r,2s)-1,2-dimethyl-3-methylidenecyclopentyl]-5-methylphenol
WikidataQ82276918
Mol. formulaC15H20O
CAS registry number-
Mol. weight216.3193

Representations

Temporary LOTUS idLTS0047318
Name2-[(1r,2s)-1,2-dimethyl-3-methylidenecyclopentyl]-5-methylphenol
Canonical SMILESC=C1CC[C@@](C)(c2ccc(C)cc2O)[C@H]1C
2D SMILESC=C1CCC(C)(c2ccc(C)cc2O)C1C
IUPAC name2-[(1R,2S)-1,2-dimethyl-3-methylidenecyclopentyl]-5-methylphenol
InChIInChI=1S/C15H20O/c1-10-5-6-13(14(16)9-10)15(4)8-7-11(2)12(15)3/h5-6,9,12,16H,2,7-8H2,1,3-4H3/t12-,15+/m0/s1
InChIKeyTWNGKYVFHDFBJI-SWLSCSKDSA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccc(cc1)C2CCCC2

Organism taxonomy


DomainKingdomPhylumGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Rhodophyta  Laurencia  Laurencia subopposita Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Rhodophyta  Laurencia  Laurencia obtusa Wikidata logo
 Eukaryota  Archaeplastida  Rhodophyta  Laurencia  Laurencia dendroidea Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Metazoa  Mollusca  Aplysiidae  Aplysia  Aplysia punctata Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSesquiterpenoidsLaurane sesquiterpenoids

Molecular Properties

Total atom number36
Heavy atom number16
Bond count17
Number of carbons15
Minimal number of rings2
Maximal number of rings2

Molecular Descriptors

NP-likeness score 1
Alogp4.3
Alogp218.47
Apol 40.5379
Bpol 21.8641
EccentricConnectivityIndexDescriptor 202
FmfDescriptor 0.6875
Fsp3 0.4667
FragmentComplexityDescriptor 1129.01
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber399
Xlogp 4.552
ZagrebIndex 86
TopoPSA 20.23