Q105321957

[object Object]
Name5-[(1s,3ar,4r,6ar)-4-{3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}-hexahydrofuro[3,4-c]furan-1-yl]-2h-1,3-benzodioxole
WikidataQ105321957
Mol. formulaC25H28O6
CAS registry number-
Mol. weight424.4872

Representations

Temporary LOTUS idLTS0171435
Name5-[(1s,3ar,4r,6ar)-4-{3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}-hexahydrofuro[3,4-c]furan-1-yl]-2h-1,3-benzodioxole
Canonical SMILESCOc1cc([C@@H]2OC[C@@H]3[C@@H](c4ccc5c(c4)OCO5)OC[C@H]23)ccc1OCC=C(C)C
2D SMILESCOc1cc(C2OCC3C(c4ccc5c(c4)OCO5)OCC23)ccc1OCC=C(C)C
IUPAC name5-[(1S,3aR,4R,6aR)-4-{3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxole
InChIInChI=1S/C25H28O6/c1-15(2)8-9-27-20-6-4-16(10-22(20)26-3)24-18-12-29-25(19(18)13-28-24)17-5-7-21-23(11-17)31-14-30-21/h4-8,10-11,18-19,24-25H,9,12-14H2,1-3H3/t18-,19-,24-,25+/m0/s1
InChIKeyWXYFFRZGPDZASV-QXVOXHNYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2ccc(cc2OC1)C3OCC4C(OCC34)c5ccccc5

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Rutaceae  Zanthoxylum  Zanthoxylum dimorphophyllum Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsLignansFurofuranoid lignans

Molecular Properties

Total atom number59
Heavy atom number31
Bond count35
Number of carbons25
Minimal number of rings5
Maximal number of rings7

Molecular Descriptors

NP-likeness score 1
Alogp3.9
Alogp215.22
Apol 67.4822
Bpol 42.1058
EccentricConnectivityIndexDescriptor 893
FmfDescriptor 0.7419
Fsp3 0.44
FragmentComplexityDescriptor 3039.06
PetitjeanNumber 0.4706
LipinskiRuleOf5Failures 0
WienerPathNumber2968
Xlogp 4.02
ZagrebIndex 170
TopoPSA 55.38