Q105346415

[object Object]
Name2-(2h-1,3-benzodioxol-5-yl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-carbaldehyde
WikidataQ105346415
Mol. formulaC18H16O5
CAS registry number-
Mol. weight312.3173

Representations

Temporary LOTUS idLTS0071733
Name2-(2h-1,3-benzodioxol-5-yl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-carbaldehyde
Canonical SMILESCOc1cc(C=O)cc2c1OC(c1ccc3c(c1)OCO3)C2C
2D SMILESCOc1cc(C=O)cc2c1OC(c1ccc3c(c1)OCO3)C2C
IUPAC name2-(2H-1,3-benzodioxol-5-yl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-carbaldehyde
InChIInChI=1S/C18H16O5/c1-10-13-5-11(8-19)6-16(20-2)18(13)23-17(10)12-3-4-14-15(7-12)22-9-21-14/h3-8,10,17H,9H2,1-2H3
InChIKeyYCQBSXRADODLES-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2ccc(cc2OC1)C3Oc4ccccc4C3

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lauraceae  Ocotea  Ocotea porosa Wikidata logo
Ref:
Wikidata logo

KingdomPhylumFamilyGenusSpeciesLink to taxonomy
 Plantae  Tracheophyta  Lauraceae  Machilus  Machilus obovatifolia 
Ref:

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsLignansMinor lignans

Molecular Properties

Total atom number39
Heavy atom number23
Bond count26
Number of carbons18
Minimal number of rings4
Maximal number of rings6

Molecular Descriptors

NP-likeness score 1
Alogp3.33
Alogp211.09
Apol 46.3587
Bpol 26.1133
EccentricConnectivityIndexDescriptor 433
FmfDescriptor 0.7826
Fsp3 0.2778
FragmentComplexityDescriptor 1258.05
PetitjeanNumber 0.4545
LipinskiRuleOf5Failures 0
WienerPathNumber1141
Xlogp 2.989
ZagrebIndex 128
TopoPSA 53.99