Q105133153

[object Object]
Name[(2s,3s,4s)-4-hydroxy-2-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methyl 3,4-dimethoxybenzoate
WikidataQ105133153
Mol. formulaC23H28O9
CAS registry number-
Mol. weight448.4639

Representations

Temporary LOTUS idLTS0073085
Name[(2s,3s,4s)-4-hydroxy-2-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methyl 3,4-dimethoxybenzoate
Canonical SMILESCOc1ccc(C(=O)OC[C@H]2[C@H](O)CO[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1OC
2D SMILESCOc1ccc(C(=O)OCC2C(O)COC2c2cc(OC)c(OC)c(OC)c2)cc1OC
IUPAC name[(2S,3S,4S)-4-hydroxy-2-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methyl 3,4-dimethoxybenzoate
InChIInChI=1S/C23H28O9/c1-26-17-7-6-13(8-18(17)27-2)23(25)32-11-15-16(24)12-31-21(15)14-9-19(28-3)22(30-5)20(10-14)29-4/h6-10,15-16,21,24H,11-12H2,1-5H3/t15-,16+,21+/m0/s1
InChIKeyJPTCYNOREVRAKD-GCKMJXCFSA-N
Deep SMILEScould not be computed
Murcko FrameworkO(Cc1ccccc1)CC2CCOC2c3ccccc3

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Magnoliaceae  Magnolia  Magnolia biondii Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsLignansFuranoid lignans

Molecular Properties

Total atom number60
Heavy atom number32
Bond count34
Number of carbons23
Minimal number of rings3
Maximal number of rings3

Molecular Descriptors

NP-likeness score 1
Alogp2.45
Alogp26
Apol 66.3682
Bpol 44.9798
EccentricConnectivityIndexDescriptor 827
FmfDescriptor 0.625
Fsp3 0.4348
FragmentComplexityDescriptor 2852.09
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber3141
Xlogp 2.238
ZagrebIndex 162
TopoPSA 101.91