Q105248205

[object Object]
Name[(1s,5z,9r,10s)-6-[(acetyloxy)methyl]-10-methyl-2-methylidene-7-oxobicyclo[7.2.0]undec-5-en-10-yl]methyl acetate
WikidataQ105248205
Mol. formulaC19H26O5
CAS registry number-
Mol. weight334.4075

Representations

Temporary LOTUS idLTS0054464
Name[(1s,5z,9r,10s)-6-[(acetyloxy)methyl]-10-methyl-2-methylidene-7-oxobicyclo[7.2.0]undec-5-en-10-yl]methyl acetate
Canonical SMILESC=C1CC/C=C(/COC(C)=O)C(=O)C[C@@H]2[C@@H]1C[C@]2(C)COC(C)=O
2D SMILESC=C1CCC=C(COC(C)=O)C(=O)CC2C1CC2(C)COC(C)=O
IUPAC name[(1S,5Z,9R,10S)-6-[(acetyloxy)methyl]-10-methyl-2-methylidene-7-oxobicyclo[7.2.0]undec-5-en-10-yl]methyl acetate
InChIInChI=1S/C19H26O5/c1-12-6-5-7-15(10-23-13(2)20)18(22)8-17-16(12)9-19(17,4)11-24-14(3)21/h7,16-17H,1,5-6,8-11H2,2-4H3/b15-7-/t16-,17-,19-/m1/s1
InChIKeyRYXSCMSHMBXDLZ-VORKHOHGSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=CCCC2CCC2CCC1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Pulicaria  Pulicaria arabica Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSesquiterpenoidsCaryophyllane sesquiterpenoids

Molecular Properties

Total atom number50
Heavy atom number24
Bond count25
Number of carbons19
Minimal number of rings2
Maximal number of rings3

Molecular Descriptors

NP-likeness score 1.03
Alogp2.19
Alogp24.79
Apol 54.7866
Bpol 35.1294
EccentricConnectivityIndexDescriptor 444
FmfDescriptor 0.4583
Fsp3 0.6316
FragmentComplexityDescriptor 2049.05
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber1348
Xlogp 2.538
ZagrebIndex 122
TopoPSA 69.67