Q105158146

[object Object]
Name[(2s,3s)-2-(3,4-dimethoxyphenyl)-7-methoxy-5-(prop-2-en-1-yl)-2,3-dihydro-1-benzofuran-3-yl]methanol
WikidataQ105158146
Mol. formulaC21H24O5
CAS registry number-
Mol. weight356.4131

Representations

Temporary LOTUS idLTS0152405
Name[(2s,3s)-2-(3,4-dimethoxyphenyl)-7-methoxy-5-(prop-2-en-1-yl)-2,3-dihydro-1-benzofuran-3-yl]methanol
Canonical SMILESC=CCc1cc(OC)c2c(c1)[C@@H](CO)[C@@H](c1ccc(OC)c(OC)c1)O2
2D SMILESC=CCc1cc(OC)c2c(c1)C(CO)C(c1ccc(OC)c(OC)c1)O2
IUPAC name[(2S,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-5-(prop-2-en-1-yl)-2,3-dihydro-1-benzofuran-3-yl]methanol
InChIInChI=1S/C21H24O5/c1-5-6-13-9-15-16(12-22)20(26-21(15)19(10-13)25-4)14-7-8-17(23-2)18(11-14)24-3/h5,7-11,16,20,22H,1,6,12H2,2-4H3/t16-,20-/m1/s1
InChIKeyLVZKPZQWUGCSQU-OXQOHEQNSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2ccccc2CC1c3ccccc3

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Myristicaceae  Virola  Virola carinata Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Myristicaceae  Virola  Virola surinamensis Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsLignansNeolignans

Molecular Properties

Total atom number50
Heavy atom number26
Bond count28
Number of carbons21
Minimal number of rings3
Maximal number of rings4

Molecular Descriptors

NP-likeness score 1
Alogp3.56
Alogp212.66
Apol 56.973
Bpol 33.901
EccentricConnectivityIndexDescriptor 528
FmfDescriptor 0.5769
Fsp3 0.3333
FragmentComplexityDescriptor 2054.05
PetitjeanNumber 0.4615
LipinskiRuleOf5Failures 0
WienerPathNumber1616
Xlogp 3.527
ZagrebIndex 134
TopoPSA 57.15