Q105286712

[object Object]
Name3,6,10-trimethyl-4h,7h,8h,11h-cyclodeca[b]furan-8-yl acetate
WikidataQ105286712
Mol. formulaC17H22O3
CAS registry number-
Mol. weight274.3554

Representations

Temporary LOTUS idLTS0126769
Name3,6,10-trimethyl-4h,7h,8h,11h-cyclodeca[b]furan-8-yl acetate
Canonical SMILESCC(=O)OC1C=C(C)Cc2occ(C)c2CC=C(C)C1
2D SMILESCC(=O)OC1C=C(C)Cc2occ(C)c2CC=C(C)C1
IUPAC name3,6,10-trimethyl-4H,7H,8H,11H-cyclodeca[b]furan-8-yl acetate
InChIInChI=1S/C17H22O3/c1-11-5-6-16-13(3)10-19-17(16)9-12(2)8-15(7-11)20-14(4)18/h5,8,10,15H,6-7,9H2,1-4H3
InChIKeyVIAGREYUICSQGX-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko Frameworko1ccc2c1CC=CCCC=CC2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Burseraceae  Commiphora  Commiphora kataf Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Burseraceae  Commiphora  Commiphora erythraea Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Burseraceae  Commiphora  Commiphora myrrha Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSesquiterpenoidsGermacrane sesquiterpenoids

Molecular Properties

Total atom number42
Heavy atom number20
Bond count21
Number of carbons17
Minimal number of rings2
Maximal number of rings3

Molecular Descriptors

NP-likeness score 1.01
Alogp3.91
Alogp215.28
Apol 46.9954
Bpol 28.8406
EccentricConnectivityIndexDescriptor 304
FmfDescriptor 0.65
Fsp3 0.4706
FragmentComplexityDescriptor 1469.03
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber782
Xlogp 2.838
ZagrebIndex 100
TopoPSA 39.44