Q105029875

[object Object]
Name11-methyl-2,7-dimethylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.0⁴,⁸]tetradec-1(13)-en-9-yl 2-methylpropanoate
WikidataQ105029875
Mol. formulaC19H22O6
CAS registry number-
Mol. weight346.3751

Representations

Temporary LOTUS idLTS0134019
Name11-methyl-2,7-dimethylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.0⁴,⁸]tetradec-1(13)-en-9-yl 2-methylpropanoate
Canonical SMILESC=C1CC2OC(=O)C(=C)C2C(OC(=O)C(C)C)CC2(C)OC1=CC2=O
2D SMILESC=C1CC2OC(=O)C(=C)C2C(OC(=O)C(C)C)CC2(C)OC1=CC2=O
IUPAC name11-methyl-2,7-dimethylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.0⁴,⁸]tetradec-1(13)-en-9-yl 2-methylpropanoate
InChIInChI=1S/C19H22O6/c1-9(2)17(21)24-14-8-19(5)15(20)7-12(25-19)10(3)6-13-16(14)11(4)18(22)23-13/h7,9,13-14,16H,3-4,6,8H2,1-2,5H3
InChIKeyHKQSOGUZSSFJSM-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1C2=CCC1CCC3CCOC3CC2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Helianthus  Helianthus tuberosus Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Helianthus  Helianthus angustifolius Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSesquiterpenoidsGermacrane sesquiterpenoids

Molecular Properties

Total atom number47
Heavy atom number25
Bond count27
Number of carbons19
Minimal number of rings3
Maximal number of rings6

Molecular Descriptors

NP-likeness score 1.11
Alogp1.89
Alogp23.57
Apol 52.9214
Bpol 32.6726
EccentricConnectivityIndexDescriptor 370
FmfDescriptor 0.56
Fsp3 0.5263
FragmentComplexityDescriptor 1801.06
PetitjeanNumber 0.4444
LipinskiRuleOf5Failures 0
WienerPathNumber1283
Xlogp 1.465
ZagrebIndex 138
TopoPSA 78.9