Q105023584

[object Object]
Name(2r,3r,3as,7r,7as)-3,7-dihydroxy-2-phenyl-hexahydrofuro[3,2-b]pyran-5-one
WikidataQ105023584
Mol. formulaC13H14O5
CAS registry number-
Mol. weight250.2478

Representations

Temporary LOTUS idLTS0072235
Name(2r,3r,3as,7r,7as)-3,7-dihydroxy-2-phenyl-hexahydrofuro[3,2-b]pyran-5-one
Canonical SMILESO=C1C[C@@H](O)[C@@H]2O[C@H](c3ccccc3)[C@@H](O)[C@@H]2O1
2D SMILESO=C1CC(O)C2OC(c3ccccc3)C(O)C2O1
IUPAC name(2R,3R,3aS,7R,7aS)-3,7-dihydroxy-2-phenyl-hexahydro-2H-furo[3,2-b]pyran-5-one
InChIInChI=1S/C13H14O5/c14-8-6-9(15)17-13-10(16)11(18-12(8)13)7-4-2-1-3-5-7/h1-5,8,10-14,16H,6H2/t8-,10-,11-,12+,13+/m1/s1
InChIKeyGYCYBXCAAVSCJA-XTAFZBPGSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CCCC2OC(c3ccccc3)CC12

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Annonaceae  Goniothalamus  Goniothalamus cardiopetalus Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Annonaceae  Goniothalamus  Goniothalamus cardiopetalus Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Annonaceae  Goniothalamus  Goniothalamus giganteus Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsStyrylpyronesKavalactones and derivatives

Molecular Properties

Total atom number32
Heavy atom number18
Bond count20
Number of carbons13
Minimal number of rings3
Maximal number of rings4

Molecular Descriptors

NP-likeness score 1.01
Alogp0.29
Alogp20.08
Apol 36.2251
Bpol 20.0949
EccentricConnectivityIndexDescriptor 270
FmfDescriptor 0.8333
Fsp3 0.4615
FragmentComplexityDescriptor 850.05
PetitjeanNumber 0.4444
LipinskiRuleOf5Failures 0
WienerPathNumber568
Xlogp 0.004
ZagrebIndex 98
TopoPSA 75.99