Q105204908

[object Object]
Name[(3as,6r,6as,9ar,9bs)-9a-hydroxy-6a-methyl-3-methylidene-2,9-dioxo-hexahydro-3ah-azuleno[4,5-b]furan-6-yl]methyl 2-methylpropanoate
WikidataQ105204908
Mol. formulaC19H26O6
CAS registry number-
Mol. weight350.4069

Representations

Temporary LOTUS idLTS0189417
Name[(3as,6r,6as,9ar,9bs)-9a-hydroxy-6a-methyl-3-methylidene-2,9-dioxo-hexahydro-3ah-azuleno[4,5-b]furan-6-yl]methyl 2-methylpropanoate
Canonical SMILESC=C1C(=O)O[C@H]2[C@H]1CC[C@@H](COC(=O)C(C)C)[C@]1(C)CCC(=O)[C@]21O
2D SMILESC=C1C(=O)OC2C1CCC(COC(=O)C(C)C)C1(C)CCC(=O)C21O
IUPAC name[(3aS,6R,6aS,9aR,9bS)-9a-hydroxy-6a-methyl-3-methylidene-2,9-dioxo-dodecahydroazuleno[4,5-b]furan-6-yl]methyl 2-methylpropanoate
InChIInChI=1S/C19H26O6/c1-10(2)16(21)24-9-12-5-6-13-11(3)17(22)25-15(13)19(23)14(20)7-8-18(12,19)4/h10,12-13,15,23H,3,5-9H2,1-2,4H3/t12-,13-,15-,18-,19-/m0/s1
InChIKeyPAWUSGXRJIBLEE-QBQAKCNGSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CCC2CCCC3CCCC3C12

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Parthenium  Parthenium fruticosum Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSesquiterpenoidsPseudoguaiane sesquiterpenoids

Molecular Properties

Total atom number51
Heavy atom number25
Bond count27
Number of carbons19
Minimal number of rings3
Maximal number of rings6

Molecular Descriptors

NP-likeness score 1.27
Alogp2.09
Alogp24.38
Apol 55.5886
Bpol 35.1294
EccentricConnectivityIndexDescriptor 437
FmfDescriptor 0.52
Fsp3 0.7368
FragmentComplexityDescriptor 2209.06
PetitjeanNumber 0.4545
LipinskiRuleOf5Failures 0
WienerPathNumber1333
Xlogp 1.318
ZagrebIndex 140
TopoPSA 89.9