Q105235665

[object Object]
Name(2s,3r)-2,3-dihydroxy-6-(2-hydroxyethyl)-5-(hydroxymethyl)-2,7-dimethyl-3h-inden-1-one
WikidataQ105235665
Mol. formulaC14H18O5
CAS registry number-
Mol. weight266.2903

Representations

Temporary LOTUS idLTS0173004
Name(2s,3r)-2,3-dihydroxy-6-(2-hydroxyethyl)-5-(hydroxymethyl)-2,7-dimethyl-3h-inden-1-one
Canonical SMILESCc1c(CCO)c(CO)cc2c1C(=O)[C@@](C)(O)[C@@H]2O
2D SMILESCc1c(CCO)c(CO)cc2c1C(=O)C(C)(O)C2O
IUPAC name(2S,3R)-2,3-dihydroxy-6-(2-hydroxyethyl)-5-(hydroxymethyl)-2,7-dimethyl-2,3-dihydro-1H-inden-1-one
InChIInChI=1S/C14H18O5/c1-7-9(3-4-15)8(6-16)5-10-11(7)13(18)14(2,19)12(10)17/h5,12,15-17,19H,3-4,6H2,1-2H3/t12-,14+/m1/s1
InChIKeyRFVYBMNZVXGEKS-OCCSQVGLSA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccc2c(c1)CCC2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Pteridaceae  Pteris  Pteris bella Wikidata logo
 Eukaryota  Metazoa  Arthropoda  Salticidae  Opisthoncus  Opisthoncus bellus Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSesquiterpenoidsIlludalane sesquiterpenoids

Molecular Properties

Total atom number37
Heavy atom number19
Bond count20
Number of carbons14
Minimal number of rings2
Maximal number of rings3

Molecular Descriptors

NP-likeness score 1.37
Alogp0.19
Alogp20.03
Apol 40.6523
Bpol 20.6357
EccentricConnectivityIndexDescriptor 241
FmfDescriptor 0.4737
Fsp3 0.5
FragmentComplexityDescriptor 1102.05
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber619
Xlogp -0.012
ZagrebIndex 102
TopoPSA 97.99