Q105326102

[object Object]
Name(3as,4s,5r,6as,9ar,9bs)-5-(acetyloxy)-6a-hydroxy-9-methyl-3,6-dimethylidene-2-oxo-3ah,4h,5h,7h,9ah,9bh-azuleno[4,5-b]furan-4-yl (2r,3r)-2,3-dimethyloxirane-2-carboxylate
WikidataQ105326102
Mol. formulaC22H26O8
CAS registry number-
Mol. weight418.4379

Representations

Temporary LOTUS idLTS0204217
Name(3as,4s,5r,6as,9ar,9bs)-5-(acetyloxy)-6a-hydroxy-9-methyl-3,6-dimethylidene-2-oxo-3ah,4h,5h,7h,9ah,9bh-azuleno[4,5-b]furan-4-yl (2r,3r)-2,3-dimethyloxirane-2-carboxylate
Canonical SMILESC=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)[C@]1(C)O[C@@H]1C)[C@H](OC(C)=O)C(=C)[C@]1(O)CC=C(C)[C@H]21
2D SMILESC=C1C(=O)OC2C1C(OC(=O)C1(C)OC1C)C(OC(C)=O)C(=C)C1(O)CC=C(C)C21
IUPAC name(3aS,4S,5R,6aS,9aR,9bS)-5-(acetyloxy)-6a-hydroxy-9-methyl-3,6-dimethylidene-2-oxo-2H,3H,3aH,4H,5H,6H,6aH,7H,9aH,9bH-azuleno[4,5-b]furan-4-yl (2R,3R)-2,3-dimethyloxirane-2-carboxylate
InChIInChI=1S/C22H26O8/c1-9-7-8-22(26)11(3)16(27-13(5)23)18(29-20(25)21(6)12(4)30-21)14-10(2)19(24)28-17(14)15(9)22/h7,12,14-18,26H,2-3,8H2,1,4-6H3/t12-,14+,15-,16-,17+,18+,21-,22-/m1/s1
InChIKeyXDWMWDMIPCSQNB-HAJCHEFYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CC1COC2CCC3CC=CC3C4OCCC24

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Squamopappus  Squamopappus skutchii Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSesquiterpenoidsGuaiane sesquiterpenoids

Molecular Properties

Total atom number56
Heavy atom number30
Bond count33
Number of carbons22
Minimal number of rings4
Maximal number of rings7

Molecular Descriptors

NP-likeness score 1.32
Alogp1.23
Alogp21.51
Apol 62.4726
Bpol 38.9614
EccentricConnectivityIndexDescriptor 512
FmfDescriptor 0.6
Fsp3 0.5909
FragmentComplexityDescriptor 2611.08
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber2032
Xlogp 0.035
ZagrebIndex 174
TopoPSA 111.66