Q105130148

[object Object]
Name(2r,3s)-2,3-bis(2h-1,3-benzodioxol-5-ylmethyl)butane-1,4-diol
WikidataQ105130148
Mol. formulaC20H22O6
CAS registry number-
Mol. weight358.3858

Representations

Temporary LOTUS idLTS0104478
Name(2r,3s)-2,3-bis(2h-1,3-benzodioxol-5-ylmethyl)butane-1,4-diol
Canonical SMILESOC[C@@H](Cc1ccc2c(c1)OCO2)[C@H](CO)Cc1ccc2c(c1)OCO2
2D SMILESOCC(Cc1ccc2c(c1)OCO2)C(CO)Cc1ccc2c(c1)OCO2
IUPAC name(2R,3S)-2,3-bis[(2H-1,3-benzodioxol-5-yl)methyl]butane-1,4-diol
InChIInChI=1S/C20H22O6/c21-9-15(5-13-1-3-17-19(7-13)25-11-23-17)16(10-22)6-14-2-4-18-20(8-14)26-12-24-18/h1-4,7-8,15-16,21-22H,5-6,9-12H2/t15-,16+
InChIKeyJKCVMTYNARDGET-IYBDPMFKSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2ccc(cc2OC1)CCCCc3ccc4OCOc4c3

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Myristicaceae  Horsfieldia  Horsfieldia irya Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsLignansArylnaphthalene and aryltetralin lignans

Molecular Properties

Total atom number48
Heavy atom number26
Bond count29
Number of carbons20
Minimal number of rings4
Maximal number of rings6

Molecular Descriptors

NP-likeness score 1
Alogp2.9
Alogp28.39
Apol 54.6814
Bpol 31.7146
EccentricConnectivityIndexDescriptor 592
FmfDescriptor 0.8462
Fsp3 0.4
FragmentComplexityDescriptor 1951.06
PetitjeanNumber 0.4615
LipinskiRuleOf5Failures 0
WienerPathNumber1779
Xlogp 2.238
ZagrebIndex 138
TopoPSA 77.38