Q104935728

[object Object]
Name4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.0⁴,⁶]tetradec-9-en-3-yl 2-methylpropanoate
WikidataQ104935728
Mol. formulaC19H26O5
CAS registry number-
Mol. weight334.4075

Representations

Temporary LOTUS idLTS0060111
Name4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.0⁴,⁶]tetradec-9-en-3-yl 2-methylpropanoate
Canonical SMILESC=C1C(=O)OC2C=C(C)CCC3OC3(C)C(OC(=O)C(C)C)CC12
2D SMILESC=C1C(=O)OC2C=C(C)CCC3OC3(C)C(OC(=O)C(C)C)CC12
IUPAC name4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.0⁴,⁶]tetradec-9-en-3-yl 2-methylpropanoate
InChIInChI=1S/C19H26O5/c1-10(2)17(20)23-16-9-13-12(4)18(21)22-14(13)8-11(3)6-7-15-19(16,5)24-15/h8,10,13-16H,4,6-7,9H2,1-3,5H3
InChIKeyBGUBTIGWBFXLGY-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CCC2CCC3OC3CCC=CC12

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Tanacetum  Tanacetum balsamita Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Tanacetum  Tanacetum balsamita Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSesquiterpenoidsGermacrane sesquiterpenoids

Molecular Properties

Total atom number50
Heavy atom number24
Bond count26
Number of carbons19
Minimal number of rings3
Maximal number of rings6

Molecular Descriptors

NP-likeness score 0.99
Alogp3.33
Alogp211.09
Apol 54.7866
Bpol 36.0874
EccentricConnectivityIndexDescriptor 388
FmfDescriptor 0.5833
Fsp3 0.6842
FragmentComplexityDescriptor 2152.05
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber1212
Xlogp 2.338
ZagrebIndex 132
TopoPSA 65.13