Q105263051

[object Object]
Name3,6,9-trimethyl-3h,3ah,4h,5h,6h,6ah,7h,8h-naphtho[4a,4-b]furan-2-one
WikidataQ105263051
Mol. formulaC15H22O2
CAS registry number-
Mol. weight234.3345

Representations

Temporary LOTUS idLTS0238243
Name3,6,9-trimethyl-3h,3ah,4h,5h,6h,6ah,7h,8h-naphtho[4a,4-b]furan-2-one
Canonical SMILESCC1=CC23OC(=O)C(C)C2CCC(C)C3CC1
2D SMILESCC1=CC23OC(=O)C(C)C2CCC(C)C3CC1
IUPAC name3,6,9-trimethyl-2H,3H,3aH,4H,5H,6H,6aH,7H,8H-naphtho[4a,4-b]furan-2-one
InChIInChI=1S/C15H22O2/c1-9-4-6-12-10(2)5-7-13-11(3)14(16)17-15(12,13)8-9/h8,10-13H,4-7H2,1-3H3
InChIKeySXDUGGRDNCRRHY-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CCC2CCCC3CCC=CC123

Organism taxonomy


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

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

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

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

Chemical ontology


PathwaySuperclassClass
TerpenoidsSesquiterpenoidsCadinane sesquiterpenoids

Molecular Properties

Total atom number39
Heavy atom number17
Bond count19
Number of carbons15
Minimal number of rings3
Maximal number of rings6

Molecular Descriptors

NP-likeness score 1.12
Alogp3.57
Alogp212.71
Apol 42.6734
Bpol 26.9246
EccentricConnectivityIndexDescriptor 180
FmfDescriptor 0.7647
Fsp3 0.8
FragmentComplexityDescriptor 1409.02
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber428
Xlogp 3.17
ZagrebIndex 98
TopoPSA 26.3