Q104934975

[object Object]
Name(3r,3as,4s,7ar,8s,9ar)-4-hydroxy-3,5,8-trimethyl-3h,3ah,4h,7h,7ah,8h,9h,9ah-azuleno[6,5-b]furan-2,6-dione
WikidataQ104934975
Mol. formulaC15H20O4
CAS registry number-
Mol. weight264.3175

Representations

Temporary LOTUS idLTS0013211
Name(3r,3as,4s,7ar,8s,9ar)-4-hydroxy-3,5,8-trimethyl-3h,3ah,4h,7h,7ah,8h,9h,9ah-azuleno[6,5-b]furan-2,6-dione
Canonical SMILESCC1=C2[C@@H](O)[C@H]3[C@@H](C[C@H](C)[C@H]2CC1=O)OC(=O)[C@@H]3C
2D SMILESCC1=C2C(O)C3C(CC(C)C2CC1=O)OC(=O)C3C
IUPAC name(3R,3aS,4S,7aR,8S,9aR)-4-hydroxy-3,5,8-trimethyl-2H,3H,3aH,4H,6H,7H,7aH,8H,9H,9aH-azuleno[6,5-b]furan-2,6-dione
InChIInChI=1S/C15H20O4/c1-6-4-11-13(8(3)15(18)19-11)14(17)12-7(2)10(16)5-9(6)12/h6,8-9,11,13-14,17H,4-5H2,1-3H3/t6-,8+,9+,11+,13+,14+/m0/s1
InChIKeyBFWXQSLJSDLIAA-IHVHESTJSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CCC2CC3=CCCC3CCC12

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Geigeria  Geigeria aspera Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSesquiterpenoidsGuaiane sesquiterpenoids

Molecular Properties

Total atom number39
Heavy atom number19
Bond count21
Number of carbons15
Minimal number of rings3
Maximal number of rings6

Molecular Descriptors

NP-likeness score 1.03
Alogp1.3
Alogp21.69
Apol 42.9439
Bpol 25.6961
EccentricConnectivityIndexDescriptor 250
FmfDescriptor 0.6842
Fsp3 0.7333
FragmentComplexityDescriptor 1339.04
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber591
Xlogp 0.432
ZagrebIndex 108
TopoPSA 63.6