Q105219394

[object Object]
Name7-{[(2e)-4-[(2r,4r)-4-hydroxy-4-methyl-5-oxooxolan-2-yl]-3-methylbut-2-en-1-yl]oxy}chromen-2-one
WikidataQ105219394
Mol. formulaC19H20O6
CAS registry number-
Mol. weight344.3592

Representations

Temporary LOTUS idLTS0171571
Name7-{[(2e)-4-[(2r,4r)-4-hydroxy-4-methyl-5-oxooxolan-2-yl]-3-methylbut-2-en-1-yl]oxy}chromen-2-one
Canonical SMILESC/C(=C\COc1ccc2ccc(=O)oc2c1)C[C@@H]1C[C@@](C)(O)C(=O)O1
2D SMILESCC(=CCOc1ccc2ccc(=O)oc2c1)CC1CC(C)(O)C(=O)O1
IUPAC name7-{[(2E)-4-[(2R,4R)-4-hydroxy-4-methyl-5-oxooxolan-2-yl]-3-methylbut-2-en-1-yl]oxy}-2H-chromen-2-one
InChIInChI=1S/C19H20O6/c1-12(9-15-11-19(2,22)18(21)24-15)7-8-23-14-5-3-13-4-6-17(20)25-16(13)10-14/h3-7,10,15,22H,8-9,11H2,1-2H3/b12-7+/t15-,19-/m1/s1
InChIKeyQEUOCUPPPSPUBH-SKKNNVLYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO(c1ccc2C=CCOc2c1)CC=CCC3OCCC3

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Rutaceae  Clausena  Clausena excavata Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Rutaceae  Clausena  Clausena excavata Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsCoumarinsSimple coumarins

Molecular Properties

Total atom number45
Heavy atom number25
Bond count27
Number of carbons19
Minimal number of rings3
Maximal number of rings4

Molecular Descriptors

NP-likeness score 1.39
Alogp2.91
Alogp28.48
Apol 51.5879
Bpol 29.5281
EccentricConnectivityIndexDescriptor 606
FmfDescriptor 0.8
Fsp3 0.3684
FragmentComplexityDescriptor 1609.06
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber1799
Xlogp 3.206
ZagrebIndex 132
TopoPSA 85.97