Q105194612

[object Object]
Name5-[(1r,3ar,4s,6as)-4-(3,4,5-trimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2h-1,3-benzodioxole
WikidataQ105194612
Mol. formulaC22H24O7
CAS registry number-
Mol. weight400.4226

Representations

Temporary LOTUS idLTS0233145
Name5-[(1r,3ar,4s,6as)-4-(3,4,5-trimethoxyphenyl)-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)cc(OC)c1OC
2D SMILESCOc1cc(C2OCC3C(c4ccc5c(c4)OCO5)OCC23)cc(OC)c1OC
IUPAC name5-[(1R,3aR,4S,6aS)-4-(3,4,5-trimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxole
InChIInChI=1S/C22H24O7/c1-23-18-7-13(8-19(24-2)22(18)25-3)21-15-10-26-20(14(15)9-27-21)12-4-5-16-17(6-12)29-11-28-16/h4-8,14-15,20-21H,9-11H2,1-3H3/t14-,15+,20+,21-/m1/s1
InChIKeyONDWGDNAFRAXCN-UGCQDJOBSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2ccc(cc2OC1)C3OCC4C(OCC34)c5ccccc5

Organism taxonomy


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

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsLignansFurofuranoid lignans

Molecular Properties

Total atom number53
Heavy atom number29
Bond count33
Number of carbons22
Minimal number of rings5
Maximal number of rings7

Molecular Descriptors

NP-likeness score 1
Alogp2.42
Alogp25.85
Apol 60.337
Bpol 39.649
EccentricConnectivityIndexDescriptor 700
FmfDescriptor 0.7931
Fsp3 0.4545
FragmentComplexityDescriptor 2437.07
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber2270
Xlogp 2.734
ZagrebIndex 162
TopoPSA 64.61