Q103815904

[object Object]
Name5-[(1s,3ar,4s,6ar)-4-(3,4-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-4-methyl-2h-1,3-benzodioxole
WikidataQ103815904
Mol. formulaC22H24O6
CAS registry number-
Mol. weight384.4232

Representations

Temporary LOTUS idLTS0022513
Name5-[(1s,3ar,4s,6ar)-4-(3,4-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-4-methyl-2h-1,3-benzodioxole
Canonical SMILESCOc1ccc([C@H]2OC[C@@H]3[C@@H](c4ccc5c(c4C)OCO5)OC[C@H]23)cc1OC
2D SMILESCOc1ccc(C2OCC3C(c4ccc5c(c4C)OCO5)OCC23)cc1OC
IUPAC name5-[(1S,3aR,4S,6aR)-4-(3,4-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-4-methyl-2H-1,3-benzodioxole
InChIInChI=1S/C22H24O6/c1-12-14(5-7-18-20(12)28-11-27-18)22-16-10-25-21(15(16)9-26-22)13-4-6-17(23-2)19(8-13)24-3/h4-8,15-16,21-22H,9-11H2,1-3H3/t15-,16-,21+,22+/m0/s1
InChIKeyMPPQCCFNXBGKFC-RZTYQLBFSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2ccc(cc2OC1)C3OCC4C(OCC34)c5ccccc5

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Scrophulariaceae  Leucophyllum  Leucophyllum ambiguum Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsLignansFurofuranoid lignans

Molecular Properties

Total atom number52
Heavy atom number28
Bond count32
Number of carbons22
Minimal number of rings5
Maximal number of rings7

Molecular Descriptors

NP-likeness score 1
Alogp2.92
Alogp28.54
Apol 59.535
Bpol 37.733
EccentricConnectivityIndexDescriptor 675
FmfDescriptor 0.8214
Fsp3 0.4545
FragmentComplexityDescriptor 2380.06
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber2063
Xlogp 3.045
ZagrebIndex 158
TopoPSA 55.38