Q105147443

[object Object]
Name(4r,5s)-4,5-dihydroxy-3-methylcyclopent-2-en-1-one
WikidataQ105147443
Mol. formulaC6H8O3
CAS registry number-
Mol. weight128.1262

Representations

Temporary LOTUS idLTS0199465
Name(4r,5s)-4,5-dihydroxy-3-methylcyclopent-2-en-1-one
Canonical SMILESCC1=CC(=O)[C@@H](O)[C@@H]1O
2D SMILESCC1=CC(=O)C(O)C1O
IUPAC name(4R,5S)-4,5-dihydroxy-3-methylcyclopent-2-en-1-one
InChIInChI=1S/C6H8O3/c1-3-2-4(7)6(9)5(3)8/h2,5-6,8-9H,1H3/t5-,6-/m1/s1
InChIKeyKXOWHZMNPYXWQV-PHDIDXHHSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=CCCC1

Organism taxonomy


DomainKingdomPhylumGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Rhodophyta  Grateloupia  Grateloupia filicina Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
CarbohydratesPolyolsCyclitols

Molecular Properties

Total atom number17
Heavy atom number9
Bond count9
Number of carbons6
Minimal number of rings1
Maximal number of rings1

Molecular Descriptors

NP-likeness score 1.05
Alogp-0.37
Alogp20.14
Apol 18.3003
Bpol 9.7037
EccentricConnectivityIndexDescriptor 58
FmfDescriptor 0.5556
Fsp3 0.5
FragmentComplexityDescriptor 217.03
PetitjeanNumber 0.25
LipinskiRuleOf5Failures 0
WienerPathNumber80
Xlogp -0.582
ZagrebIndex 44
TopoPSA 57.53