Q105177937

[object Object]
Name3,6,9a-trimethyl-4h,5h,6h,6ah,7h,8h,9bh-azuleno[4,5-b]furan-2,9-dione
WikidataQ105177937
Mol. formulaC15H20O3
CAS registry number-
Mol. weight248.3181

Representations

Temporary LOTUS idLTS0213932
Name3,6,9a-trimethyl-4h,5h,6h,6ah,7h,8h,9bh-azuleno[4,5-b]furan-2,9-dione
Canonical SMILESCC1=C2CCC(C)C3CCC(=O)C3(C)C2OC1=O
2D SMILESCC1=C2CCC(C)C3CCC(=O)C3(C)C2OC1=O
IUPAC name3,6,9a-trimethyl-2H,4H,5H,6H,6aH,7H,8H,9H,9aH,9bH-azuleno[4,5-b]furan-2,9-dione
InChIInChI=1S/C15H20O3/c1-8-4-5-10-9(2)14(17)18-13(10)15(3)11(8)6-7-12(15)16/h8,11,13H,4-7H2,1-3H3
InChIKeyNEHXPIGRYFZMOE-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CC=C2CCCC3CCCC3C12

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Ambrosia  Ambrosia maritima Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Ambrosia  Ambrosia artemisiifolia Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Ambrosia  Ambrosia polystachya Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSesquiterpenoidsPseudoguaiane sesquiterpenoids

Molecular Properties

Total atom number38
Heavy atom number18
Bond count20
Number of carbons15
Minimal number of rings3
Maximal number of rings6

Molecular Descriptors

NP-likeness score 1
Alogp2.76
Alogp27.63
Apol 42.1419
Bpol 25.6961
EccentricConnectivityIndexDescriptor 206
FmfDescriptor 0.7222
Fsp3 0.7333
FragmentComplexityDescriptor 1294.03
PetitjeanNumber 0.4286
LipinskiRuleOf5Failures 0
WienerPathNumber492
Xlogp 1.795
ZagrebIndex 104
TopoPSA 43.37