Q77511412

[object Object]
Name5-hydroxy-2',4'-dioxaspiro[naphthalene-1,3'-tricyclo[7.3.1.0⁵,¹³]tridecane]-1'(13'),5',7',9',11'-pentaen-4-one
WikidataQ77511412
Mol. formulaC20H12O4
CAS registry number-
Mol. weight316.3076

Representations

Temporary LOTUS idLTS0131439
Name5-hydroxy-2',4'-dioxaspiro[naphthalene-1,3'-tricyclo[7.3.1.0⁵,¹³]tridecane]-1'(13'),5',7',9',11'-pentaen-4-one
Canonical SMILESO=C1C=CC2(Oc3cccc4cccc(c34)O2)c2cccc(O)c21
2D SMILESO=C1C=CC2(Oc3cccc4cccc(c34)O2)c2cccc(O)c21
IUPAC name5-hydroxy-4H-2',4'-dioxaspiro[naphthalene-1,3'-tricyclo[7.3.1.0⁵,¹³]tridecane]-1'(13'),5',7',9',11'-pentaen-4-one
InChIInChI=1S/C20H12O4/c21-14-7-3-6-13-19(14)15(22)10-11-20(13)23-16-8-1-4-12-5-2-9-17(24-20)18(12)16/h1-11,21H
InChIKeyLVOXAJYEGVDSQA-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2cccc3cccc(OC14C=CCc5ccccc54)c23

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Euphorbiaceae  Jatropha  Jatropha curcas Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Fungi  Ascomycota  Coniothyriaceae  Coniothyrium  Coniothyrium palmarum Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Fungi  Ascomycota  Massariaceae  Decaisnella  Decaisnella thyridioides Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
PolyketidesNaphthalenesSpirodioxynaphthalenes

Molecular Properties

Total atom number36
Heavy atom number24
Bond count28
Number of carbons20
Minimal number of rings5
Maximal number of rings10

Molecular Descriptors

NP-likeness score 1.02
Alogp4.13
Alogp217.02
Apol 46.4095
Bpol 17.9085
EccentricConnectivityIndexDescriptor 396
FmfDescriptor 0.9167
Fsp3 0.05
FragmentComplexityDescriptor 1048.04
PetitjeanNumber 0.4444
LipinskiRuleOf5Failures 0
WienerPathNumber1140
Xlogp 4.209
ZagrebIndex 142
TopoPSA 55.76