Q105369719

[object Object]
NameMethyl (1r,2r)-1,2,8-trihydroxy-9-oxo-3,4-dihydro-2h-xanthene-1-carboxylate
WikidataQ105369719
Mol. formulaC15H14O7
CAS registry number-
Mol. weight306.268

Representations

Temporary LOTUS idLTS0232806
NameMethyl (1r,2r)-1,2,8-trihydroxy-9-oxo-3,4-dihydro-2h-xanthene-1-carboxylate
Canonical SMILESCOC(=O)[C@@]1(O)c2c(oc3cccc(O)c3c2=O)CC[C@H]1O
2D SMILESCOC(=O)C1(O)c2c(oc3cccc(O)c3c2=O)CCC1O
IUPAC namemethyl (1R,2R)-1,2,8-trihydroxy-9-oxo-2,3,4,9-tetrahydro-1H-xanthene-1-carboxylate
InChIInChI=1S/C15H14O7/c1-21-14(19)15(20)10(17)6-5-9-12(15)13(18)11-7(16)3-2-4-8(11)22-9/h2-4,10,16-17,20H,5-6H2,1H3/t10-,15+/m1/s1
InChIKeyZABNGICOOSPAKV-BMIGLBTASA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2ccccc2CC3=C1CCCC3

Organism taxonomy


DomainKingdomPhylumFamilyGenusLink to taxonomyLink to Wikidata
 Eukaryota  Fungi  Ascomycota  Amphisphaeriaceae  Seimatosporium Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Polyketides|PolyketidesXanthones|Xanthones|Methyl xanthones

Molecular Properties

Total atom number36
Heavy atom number22
Bond count24
Number of carbons15
Minimal number of rings3
Maximal number of rings6

Molecular Descriptors

NP-likeness score 1.45
Alogp0.84
Alogp20.71
Apol 41.3491
Bpol 21.0529
EccentricConnectivityIndexDescriptor 321
FmfDescriptor 0.6364
Fsp3 0.3333
FragmentComplexityDescriptor 982.07
PetitjeanNumber 0.4444
LipinskiRuleOf5Failures 0
WienerPathNumber890
Xlogp 1.482
ZagrebIndex 122
TopoPSA 117.2