Q105385173

[object Object]
Name[(7s,9s,11ar)-9-(acetyloxy)-7-hydroperoxy-6,10-dimethyl-2-oxo-4h,7h,8h,9h,11ah-cyclodeca[b]furan-3-yl]methyl acetate
WikidataQ105385173
Mol. formulaC19H24O8
CAS registry number-
Mol. weight380.3898

Representations

Temporary LOTUS idLTS0085723
Name[(7s,9s,11ar)-9-(acetyloxy)-7-hydroperoxy-6,10-dimethyl-2-oxo-4h,7h,8h,9h,11ah-cyclodeca[b]furan-3-yl]methyl acetate
Canonical SMILESCC(=O)OCC1=C2C/C=C(/C)[C@@H](OO)C[C@H](OC(C)=O)/C(C)=C/[C@H]2OC1=O
2D SMILESCC(=O)OCC1=C2CC=C(C)C(OO)CC(OC(C)=O)C(C)=CC2OC1=O
IUPAC name[(7S,9S,11aR)-9-(acetyloxy)-7-hydroperoxy-6,10-dimethyl-2-oxo-2H,4H,7H,8H,9H,11aH-cyclodeca[b]furan-3-yl]methyl acetate
InChIInChI=1S/C19H24O8/c1-10-5-6-14-15(9-24-12(3)20)19(22)26-18(14)7-11(2)16(25-13(4)21)8-17(10)27-23/h5,7,16-18,23H,6,8-9H2,1-4H3/b10-5-,11-7+/t16-,17-,18+/m0/s1
InChIKeyZWRRBFVVFRYDGA-XCUBJHMRSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CC=C2CC=CCCCC=CC12

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Artemisia  Artemisia ludoviciana Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSesquiterpenoidsGermacrane sesquiterpenoids

Molecular Properties

Total atom number51
Heavy atom number27
Bond count28
Number of carbons19
Minimal number of rings2
Maximal number of rings3

Molecular Descriptors

NP-likeness score 1
Alogp1.99
Alogp23.95
Apol 55.859
Bpol 34.859
EccentricConnectivityIndexDescriptor 502
FmfDescriptor 0.4815
Fsp3 0.5263
FragmentComplexityDescriptor 2002.08
PetitjeanNumber 0.4167
LipinskiRuleOf5Failures 0
WienerPathNumber1762
Xlogp 0.355
ZagrebIndex 134
TopoPSA 108.36