Q105382684

[object Object]
Name4-[(2s,3r)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol
WikidataQ105382684
Mol. formulaC19H22O5
CAS registry number-
Mol. weight330.3757

Representations

Temporary LOTUS idLTS0150547
Name4-[(2s,3r)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol
Canonical SMILESCOc1cc([C@H]2Oc3ccc(CCCO)cc3[C@@H]2CO)ccc1O
2D SMILESCOc1cc(C2Oc3ccc(CCCO)cc3C2CO)ccc1O
IUPAC name4-[(2S,3R)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol
InChIInChI=1S/C19H22O5/c1-23-18-10-13(5-6-16(18)22)19-15(11-21)14-9-12(3-2-8-20)4-7-17(14)24-19/h4-7,9-10,15,19-22H,2-3,8,11H2,1H3/t15-,19+/m0/s1
InChIKeyZSSOEDOJNKLXOG-HNAYVOBHSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2ccccc2CC1c3ccccc3

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Pinaceae  Pinus  Pinus sylvestris Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Pinaceae  Abies  Abies nephrolepis Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Pinaceae  Cedrus  Cedrus deodara Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsLignansNeolignans

Molecular Properties

Total atom number46
Heavy atom number24
Bond count26
Number of carbons19
Minimal number of rings3
Maximal number of rings4

Molecular Descriptors

NP-likeness score 1
Alogp2.49
Alogp26.19
Apol 52.1194
Bpol 27.8826
EccentricConnectivityIndexDescriptor 492
FmfDescriptor 0.625
Fsp3 0.3684
FragmentComplexityDescriptor 1752.05
PetitjeanNumber 0.4615
LipinskiRuleOf5Failures 0
WienerPathNumber1359
Xlogp 1.703
ZagrebIndex 124
TopoPSA 79.15