Q105142440

[object Object]
Name7-ethoxy-5,6-dihydroxy-3-[(2e,4e)-1-hydroxyhexa-2,4-dien-1-ylidene]-1,5-dimethylbicyclo[2.2.2]octan-2-one
WikidataQ105142440
Mol. formulaC18H26O5
CAS registry number-
Mol. weight322.3967

Representations

Temporary LOTUS idLTS0077865
Name7-ethoxy-5,6-dihydroxy-3-[(2e,4e)-1-hydroxyhexa-2,4-dien-1-ylidene]-1,5-dimethylbicyclo[2.2.2]octan-2-one
Canonical SMILESC/C=C/C=C/C(O)=C1C(=O)C2(C)C(OCC)CC1C(C)(O)C2O
2D SMILESCC=CC=CC(O)=C1C(=O)C2(C)C(OCC)CC1C(C)(O)C2O
IUPAC name7-ethoxy-5,6-dihydroxy-3-[(2E,4E)-1-hydroxyhexa-2,4-dien-1-ylidene]-1,5-dimethylbicyclo[2.2.2]octan-2-one
InChIInChI=1S/C18H26O5/c1-5-7-8-9-12(19)14-11-10-13(23-6-2)17(3,15(14)20)16(21)18(11,4)22/h5,7-9,11,13,16,19,21-22H,6,10H2,1-4H3/b7-5+,9-8+,14-12?
InChIKeyKKYKYAWAXUYVNI-TZVOBCHZSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1CC2CCC1CC2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Fungi  Ascomycota  Trichocomaceae  Penicillium  Penicillium chrysogenum Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
PolyketidesAromatic polyketidesSorbicilinoids

Molecular Properties

Total atom number49
Heavy atom number23
Bond count24
Number of carbons18
Minimal number of rings2
Maximal number of rings3

Molecular Descriptors

NP-likeness score 1.59
Alogp1.04
Alogp21.09
Apol 53.0266
Bpol 31.2974
EccentricConnectivityIndexDescriptor 410
FmfDescriptor 0.3478
Fsp3 0.6111
FragmentComplexityDescriptor 1994.05
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber1102
Xlogp 1.804
ZagrebIndex 122
TopoPSA 86.99