Q105251139

[object Object]
Name(2r,3r)-2-[3,4-bis(acetyloxy)phenyl]-3-[3,5-bis(acetyloxy)phenyl]-4-[(1e)-2-[3,4-bis(acetyloxy)phenyl]ethenyl]-2,3-dihydro-1-benzofuran-6-yl acetate
WikidataQ105251139
Mol. formulaC42H36O15
CAS registry number-
Mol. weight780.7278

Representations

Temporary LOTUS idLTS0259260
Name(2r,3r)-2-[3,4-bis(acetyloxy)phenyl]-3-[3,5-bis(acetyloxy)phenyl]-4-[(1e)-2-[3,4-bis(acetyloxy)phenyl]ethenyl]-2,3-dihydro-1-benzofuran-6-yl acetate
Canonical SMILESCC(=O)Oc1cc(OC(C)=O)cc([C@@H]2c3c(/C=C/c4ccc(OC(C)=O)c(OC(C)=O)c4)cc(OC(C)=O)cc3O[C@H]2c2ccc(OC(C)=O)c(OC(C)=O)c2)c1
2D SMILESCC(=O)Oc1cc(OC(C)=O)cc(C2c3c(C=Cc4ccc(OC(C)=O)c(OC(C)=O)c4)cc(OC(C)=O)cc3OC2c2ccc(OC(C)=O)c(OC(C)=O)c2)c1
IUPAC name(2R,3R)-2-[3,4-bis(acetyloxy)phenyl]-3-[3,5-bis(acetyloxy)phenyl]-4-[(1E)-2-[3,4-bis(acetyloxy)phenyl]ethenyl]-2,3-dihydro-1-benzofuran-6-yl acetate
InChIInChI=1S/C42H36O15/c1-21(43)50-32-16-31(17-33(19-32)51-22(2)44)41-40-29(10-8-28-9-12-35(53-24(4)46)37(14-28)55-26(6)48)15-34(52-23(3)45)20-39(40)57-42(41)30-11-13-36(54-25(5)47)38(18-30)56-27(7)49/h8-20,41-42H,1-7H3/b10-8+/t41-,42+/m1/s1
InChIKeySEFYQTJGRIJYRX-RKMBBPMBSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2cccc(C=Cc3ccccc3)c2C(c4ccccc4)C1c5ccccc5

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Fabaceae  Maackia  Maackia amurensis Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsStilbenoidsOligomeric stibenes

Molecular Properties

Total atom number93
Heavy atom number57
Bond count61
Number of carbons42
Minimal number of rings5
Maximal number of rings6

Molecular Descriptors

NP-likeness score 1.02
Alogp5.21
Alogp227.17
Apol 109.9545
Bpol 61.3895
EccentricConnectivityIndexDescriptor 1754
FmfDescriptor 0.5088
Fsp3 0.2143
FragmentComplexityDescriptor 6217.15
PetitjeanNumber 0.4737
LipinskiRuleOf5Failures 3
WienerPathNumber13279
Xlogp 5.947
ZagrebIndex 296
TopoPSA 193.33