Q104977164

[object Object]
Name(3r,5r)-3,5-dihydroxy-1-[(2r)-3-methyl-2,5-dihydrofuran-2-yl]pyrrolidin-2-one
WikidataQ104977164
Mol. formulaC9H13NO4
CAS registry number-
Mol. weight199.2042

Representations

Temporary LOTUS idLTS0221629
Name(3r,5r)-3,5-dihydroxy-1-[(2r)-3-methyl-2,5-dihydrofuran-2-yl]pyrrolidin-2-one
Canonical SMILESCC1=CCO[C@H]1N1C(=O)[C@H](O)C[C@H]1O
2D SMILESCC1=CCOC1N1C(=O)C(O)CC1O
IUPAC name(3R,5R)-3,5-dihydroxy-1-[(2R)-3-methyl-2,5-dihydrofuran-2-yl]pyrrolidin-2-one
InChIInChI=1S/C9H13NO4/c1-5-2-3-14-9(5)10-7(12)4-6(11)8(10)13/h2,6-7,9,11-12H,3-4H2,1H3/t6-,7-,9-/m1/s1
InChIKeyDEFSJMDKJOFVBS-ZXFLCMHBSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CC=CC1N2CCCC2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asphodelaceae  Hemerocallis  Hemerocallis fulva Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
AlkaloidsOrnithine alkaloidsPyrrolidine alkaloids

Molecular Properties

Total atom number27
Heavy atom number14
Bond count15
Number of carbons9
Minimal number of rings2
Maximal number of rings2

Molecular Descriptors

NP-likeness score 0.89
Alogp-0.31
Alogp20.1
Apol 28.8163
Bpol 19.0657
EccentricConnectivityIndexDescriptor 141
FmfDescriptor 0.7143
Fsp3 0.6667
FragmentComplexityDescriptor 602.05
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber275
Xlogp -0.749
ZagrebIndex 74
TopoPSA 70