Q105257419

[object Object]
Name(3s,4s)-3,4-bis[(7-methoxy-2h-1,3-benzodioxol-5-yl)methyl]oxolan-2-one
WikidataQ105257419
Mol. formulaC22H22O8
CAS registry number-
Mol. weight414.4061

Representations

Temporary LOTUS idLTS0027132
Name(3s,4s)-3,4-bis[(7-methoxy-2h-1,3-benzodioxol-5-yl)methyl]oxolan-2-one
Canonical SMILESCOc1cc(C[C@@H]2COC(=O)[C@H]2Cc2cc(OC)c3c(c2)OCO3)cc2c1OCO2
2D SMILESCOc1cc(CC2COC(=O)C2Cc2cc(OC)c3c(c2)OCO3)cc2c1OCO2
IUPAC name(3S,4S)-3,4-bis[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]oxolan-2-one
InChIInChI=1S/C22H22O8/c1-24-16-5-12(7-18-20(16)29-10-27-18)3-14-9-26-22(23)15(14)4-13-6-17(25-2)21-19(8-13)28-11-30-21/h5-8,14-15H,3-4,9-11H2,1-2H3/t14-,15+/m1/s1
InChIKeySPICWNPCROOQRU-CABCVRRESA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2ccc(cc2OC1)CC3COCC3Cc4ccc5OCOc5c4

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Piperaceae  Peperomia  Peperomia heyneana Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Piperaceae  Peperomia  Peperomia heyneana Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsLignansDibenzylbutyrolactone lignans

Molecular Properties

Total atom number52
Heavy atom number30
Bond count34
Number of carbons22
Minimal number of rings5
Maximal number of rings7

Molecular Descriptors

NP-likeness score 1.01
Alogp3.54
Alogp212.52
Apol 59.8054
Bpol 38.4206
EccentricConnectivityIndexDescriptor 703
FmfDescriptor 0.8333
Fsp3 0.4091
FragmentComplexityDescriptor 2266.08
PetitjeanNumber 0.4615
LipinskiRuleOf5Failures 0
WienerPathNumber2532
Xlogp 2.775
ZagrebIndex 166
TopoPSA 81.68