Q105329955

[object Object]
Name4-[(2r,5z)-2-{5-[(2z,5r)-1,6-dioxaspiro[4.5]dec-3-en-2-ylidenemethyl]thiophen-2-yl}-5-(thiophen-2-ylmethylidene)furan-2-yl]butan-1-ol
WikidataQ105329955
Mol. formulaC26H28O4S2
CAS registry number-
Mol. weight468.6313

Representations

Temporary LOTUS idLTS0055437
Name4-[(2r,5z)-2-{5-[(2z,5r)-1,6-dioxaspiro[4.5]dec-3-en-2-ylidenemethyl]thiophen-2-yl}-5-(thiophen-2-ylmethylidene)furan-2-yl]butan-1-ol
Canonical SMILESOCCCC[C@]1(c2ccc(/C=C3/C=C[C@@]4(CCCCO4)O3)s2)C=C/C(=C/c2cccs2)O1
2D SMILESOCCCCC1(c2ccc(C=C3C=CC4(CCCCO4)O3)s2)C=CC(=Cc2cccs2)O1
IUPAC name4-[(2R,5Z)-2-(5-{[(2Z,5R)-1,6-dioxaspiro[4.5]dec-3-en-2-ylidene]methyl}thiophen-2-yl)-5-[(thiophen-2-yl)methylidene]-2,5-dihydrofuran-2-yl]butan-1-ol
InChIInChI=1S/C26H28O4S2/c27-15-3-1-11-25(13-9-20(29-25)18-22-6-5-17-31-22)24-8-7-23(32-24)19-21-10-14-26(30-21)12-2-4-16-28-26/h5-10,13-14,17-19,27H,1-4,11-12,15-16H2/b20-18-,21-19-/t25-,26-/m1/s1
InChIKeyXLFZTBCHDIFLRJ-UWTSBCHVSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1C(C=CC1c2sc(cc2)C=C3OC4(OCCCC4)C=C3)=Cc5sccc5

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Artemisia  Artemisia ludoviciana Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Polyketides--

Molecular Properties

Total atom number60
Heavy atom number32
Bond count36
Number of carbons26
Minimal number of rings5
Maximal number of rings5

Molecular Descriptors

NP-likeness score 1.13
Alogp5.14
Alogp226.45
Apol 73.4382
Bpol 40.9178
EccentricConnectivityIndexDescriptor 884
FmfDescriptor 0.8438
Fsp3 0.3846
FragmentComplexityDescriptor 3104.06
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber3216
Xlogp 4.007
ZagrebIndex 174
TopoPSA 104.4