Q105157931

[object Object]
Name[(2r,3s,4s,5r,6r)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
WikidataQ105157931
Mol. formulaC16H20O9
CAS registry number-
Mol. weight356.3252

Representations

Temporary LOTUS idLTS0026036
Name[(2r,3s,4s,5r,6r)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Canonical SMILESCOc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O
2D SMILESCOc1cc(C=CC(=O)OCC2OC(O)C(O)C(O)C2O)ccc1O
IUPAC name[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
InChIInChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)17)3-5-12(18)24-7-11-13(19)14(20)15(21)16(22)25-11/h2-6,11,13-17,19-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16-/m1/s1
InChIKeyLVNFIOGAAUPIPC-BJGSYIFTSA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccccc1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Apiaceae  Chaerophyllum  Chaerophyllum hirsutum Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Chenopodiaceae  Beta  Beta vulgaris Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Caryophyllaceae  Petrorhagia  Petrorhagia dubia Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsPhenylpropanoids (C6-C3)Cinnamic acids and derivatives

Molecular Properties

Total atom number45
Heavy atom number25
Bond count26
Number of carbons16
Minimal number of rings2
Maximal number of rings2

Molecular Descriptors

NP-likeness score 1.01
Alogp-0.29
Alogp20.08
Apol 48.7139
Bpol 28.5701
EccentricConnectivityIndexDescriptor 572
FmfDescriptor 0.68
Fsp3 0.4375
FragmentComplexityDescriptor 1516.09
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber1762
Xlogp -0.156
ZagrebIndex 124
TopoPSA 145.91