Q105263786

[object Object]
Name(3r,3as,4r,9r,9as,9bs)-9-hydroxy-3,6,9-trimethyl-2-oxo-3h,3ah,4h,5h,9ah,9bh-azuleno[4,5-b]furan-4-yl acetate
WikidataQ105263786
Mol. formulaC17H22O5
CAS registry number-
Mol. weight306.3542

Representations

Temporary LOTUS idLTS0065390
Name(3r,3as,4r,9r,9as,9bs)-9-hydroxy-3,6,9-trimethyl-2-oxo-3h,3ah,4h,5h,9ah,9bh-azuleno[4,5-b]furan-4-yl acetate
Canonical SMILESCC(=O)O[C@@H]1CC(C)=C2C=C[C@@](C)(O)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@H]21
2D SMILESCC(=O)OC1CC(C)=C2C=CC(C)(O)C2C2OC(=O)C(C)C12
IUPAC name(3R,3aS,4R,9R,9aS,9bS)-9-hydroxy-3,6,9-trimethyl-2-oxo-2H,3H,3aH,4H,5H,9H,9aH,9bH-azuleno[4,5-b]furan-4-yl acetate
InChIInChI=1S/C17H22O5/c1-8-7-12(21-10(3)18)13-9(2)16(19)22-15(13)14-11(8)5-6-17(14,4)20/h5-6,9,12-15,20H,7H2,1-4H3/t9-,12-,13+,14+,15+,17-/m1/s1
InChIKeySYTRJRUSWMMZLV-YLGNKLDISA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CCC2CCC=C3C=CCC3C12

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Stevia  Stevia serrata Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSesquiterpenoidsGuaiane sesquiterpenoids

Molecular Properties

Total atom number44
Heavy atom number22
Bond count24
Number of carbons17
Minimal number of rings3
Maximal number of rings6

Molecular Descriptors

NP-likeness score 1.31
Alogp1.16
Alogp21.36
Apol 48.5994
Bpol 29.7986
EccentricConnectivityIndexDescriptor 294
FmfDescriptor 0.5909
Fsp3 0.6471
FragmentComplexityDescriptor 1654.05
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber885
Xlogp 0.548
ZagrebIndex 124
TopoPSA 72.83