Q104967300

[object Object]
Name4-hydroxy-2,6,6-trimethyl-3-oxocyclohexa-1,4-diene-1-carbaldehyde
WikidataQ104967300
Mol. formulaC10H12O3
CAS registry number-
Mol. weight180.2009

Representations

Temporary LOTUS idLTS0085113
Name4-hydroxy-2,6,6-trimethyl-3-oxocyclohexa-1,4-diene-1-carbaldehyde
Canonical SMILESCC1=C(C=O)C(C)(C)C=C(O)C1=O
2D SMILESCC1=C(C=O)C(C)(C)C=C(O)C1=O
IUPAC name4-hydroxy-2,6,6-trimethyl-3-oxocyclohexa-1,4-diene-1-carbaldehyde
InChIInChI=1S/C10H12O3/c1-6-7(5-11)10(2,3)4-8(12)9(6)13/h4-5,12H,1-3H3
InChIKeyCOUDKMJLVVETJL-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=CCC=CC1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Iridaceae  Crocus  Crocus sativus Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Iridaceae  Crocus  Crocus sativus Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Iridaceae  Crocus  Crocus sativus Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Polyketides|TerpenoidsCyclic polyketides|Simple cyclic polyketides|

Molecular Properties

Total atom number25
Heavy atom number13
Bond count13
Number of carbons10
Minimal number of rings1
Maximal number of rings1

Molecular Descriptors

NP-likeness score 1.51
Alogp1.08
Alogp21.17
Apol 28.0075
Bpol 15.0345
EccentricConnectivityIndexDescriptor 113
FmfDescriptor 0.4615
Fsp3 0.4
FragmentComplexityDescriptor 469.03
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber218
Xlogp 1.829
ZagrebIndex 66
TopoPSA 54.37