Q105202436

[object Object]
Name(3r,4s)-7-methoxy-3-(4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-4,6-diol
WikidataQ105202436
Mol. formulaC17H18O5
CAS registry number-
Mol. weight302.3225

Representations

Temporary LOTUS idLTS0019996
Name(3r,4s)-7-methoxy-3-(4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-4,6-diol
Canonical SMILESCOc1ccc([C@@H]2COc3cc(OC)c(O)cc3[C@H]2O)cc1
2D SMILESCOc1ccc(C2COc3cc(OC)c(O)cc3C2O)cc1
IUPAC name(3R,4S)-7-methoxy-3-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4,6-diol
InChIInChI=1S/C17H18O5/c1-20-11-5-3-10(4-6-11)13-9-22-15-8-16(21-2)14(18)7-12(15)17(13)19/h3-8,13,17-19H,9H2,1-2H3/t13-,17+/m0/s1
InChIKeyOWZQLGWYJGXUMM-SUMWQHHRSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2ccccc2CC(c3ccccc3)C1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Rosaceae  Rosa  Rosa rugosa Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and Phenylpropanoids|Shikimates and PhenylpropanoidsFlavonoids|Flavonoids|Flavandiols (Leucoanthocyanidins)

Molecular Properties

Total atom number40
Heavy atom number22
Bond count24
Number of carbons17
Minimal number of rings3
Maximal number of rings4

Molecular Descriptors

NP-likeness score 1
Alogp2.3
Alogp25.29
Apol 45.9323
Bpol 25.4257
EccentricConnectivityIndexDescriptor 450
FmfDescriptor 0.7273
Fsp3 0.2941
FragmentComplexityDescriptor 1302.05
PetitjeanNumber 0.4615
LipinskiRuleOf5Failures 0
WienerPathNumber1069
Xlogp 1.913
ZagrebIndex 116
TopoPSA 68.15