Q104947073

[object Object]
Name(2s,4z,7s,8s)-2-[(1r)-1-bromopropyl]-7-chloro-8-[(2e)-pent-2-en-4-yn-1-yl]-3,6,7,8-tetrahydro-2h-oxocine
WikidataQ104947073
Mol. formulaC15H20BrClO
CAS registry number-
Mol. weight331.6757

Representations

Temporary LOTUS idLTS0271715
Name(2s,4z,7s,8s)-2-[(1r)-1-bromopropyl]-7-chloro-8-[(2e)-pent-2-en-4-yn-1-yl]-3,6,7,8-tetrahydro-2h-oxocine
Canonical SMILESC#C/C=C/C[C@@H]1O[C@H]([C@H](Br)CC)C/C=C\C[C@@H]1Cl
2D SMILESC#CC=CCC1OC(C(Br)CC)CC=CCC1Cl
IUPAC name(2S,4Z,7S,8S)-2-[(1R)-1-bromopropyl]-7-chloro-8-[(2E)-pent-2-en-4-yn-1-yl]-3,6,7,8-tetrahydro-2H-oxocine
InChIInChI=1S/C15H20BrClO/c1-3-5-6-11-15-13(17)9-7-8-10-14(18-15)12(16)4-2/h1,5-8,12-15H,4,9-11H2,2H3/b6-5+,8-7-/t12-,13+,14+,15+/m1/s1
InChIKeyBWALZYVILRSXNY-MVHNAPEUSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CCC=CCCC1

Organism taxonomy


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

Chemical ontology


PathwaySuperclassClass
Fatty acids|Fatty acidsFatty acyls|Fatty acylsFatty alcohols|Halogenated hydrocarbons

Molecular Properties

Total atom number38
Heavy atom number18
Bond count18
Number of carbons15
Minimal number of rings1
Maximal number of rings1

Molecular Descriptors

NP-likeness score 1
Alogp5.42
Alogp229.41
Apol 45.7679
Bpol 25.4901
EccentricConnectivityIndexDescriptor 268
FmfDescriptor 0.4444
Fsp3 0.6
FragmentComplexityDescriptor 1138.03
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber635
Xlogp 4.436
ZagrebIndex 80
TopoPSA 9.23