Q104946070

[object Object]
Name(2r,3r,5r)-5-[(1s,3e)-1-bromohex-3-en-1-yl]-2-[(2e)-pent-2-en-4-yn-1-yl]oxolan-3-yl acetate
WikidataQ104946070
Mol. formulaC17H23BrO3
CAS registry number-
Mol. weight355.2669

Representations

Temporary LOTUS idLTS0039688
Name(2r,3r,5r)-5-[(1s,3e)-1-bromohex-3-en-1-yl]-2-[(2e)-pent-2-en-4-yn-1-yl]oxolan-3-yl acetate
Canonical SMILESC#C/C=C/C[C@H]1O[C@@H]([C@@H](Br)C/C=C/CC)C[C@H]1OC(C)=O
2D SMILESC#CC=CCC1OC(C(Br)CC=CCC)CC1OC(C)=O
IUPAC name(2R,3R,5R)-5-[(1S,3E)-1-bromohex-3-en-1-yl]-2-[(2E)-pent-2-en-4-yn-1-yl]oxolan-3-yl acetate
InChIInChI=1S/C17H23BrO3/c1-4-6-8-10-14(18)16-12-17(20-13(3)19)15(21-16)11-9-7-5-2/h2,6-9,14-17H,4,10-12H2,1,3H3/b8-6+,9-7+/t14-,15+,16+,17+/m0/s1
InChIKeyBUFQJMZKMZGEFE-GIGMYMNUSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CCCC1

Organism taxonomy


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

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

Chemical ontology


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

Molecular Properties

Total atom number44
Heavy atom number21
Bond count21
Number of carbons17
Minimal number of rings1
Maximal number of rings1

Molecular Descriptors

NP-likeness score 1.01
Alogp4.47
Alogp220.01
Apol 50.7122
Bpol 31.2238
EccentricConnectivityIndexDescriptor 394
FmfDescriptor 0.2381
Fsp3 0.5882
FragmentComplexityDescriptor 1516.04
PetitjeanNumber 0.4615
LipinskiRuleOf5Failures 0
WienerPathNumber1057
Xlogp 4.498
ZagrebIndex 94
TopoPSA 35.53