Q105185857

[object Object]
Name2-{2-[(acetyloxy)methyl]oxiran-2-yl}-4-methoxy-5-methylphenyl 3-methylbutanoate
WikidataQ105185857
Mol. formulaC18H24O6
CAS registry number-
Mol. weight336.3803

Representations

Temporary LOTUS idLTS0276147
Name2-{2-[(acetyloxy)methyl]oxiran-2-yl}-4-methoxy-5-methylphenyl 3-methylbutanoate
Canonical SMILESCOc1cc(C2(COC(C)=O)CO2)c(OC(=O)CC(C)C)cc1C
2D SMILESCOc1cc(C2(COC(C)=O)CO2)c(OC(=O)CC(C)C)cc1C
IUPAC name2-{2-[(acetyloxy)methyl]oxiran-2-yl}-4-methoxy-5-methylphenyl 3-methylbutanoate
InChIInChI=1S/C18H24O6/c1-11(2)6-17(20)24-16-7-12(3)15(21-5)8-14(16)18(10-23-18)9-22-13(4)19/h7-8,11H,6,9-10H2,1-5H3
InChIKeyNUFZQMTYRQXQPK-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CC1c2ccccc2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Iphiona  Iphiona mucronata Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Polyketides--

Molecular Properties

Total atom number48
Heavy atom number24
Bond count25
Number of carbons18
Minimal number of rings2
Maximal number of rings2

Molecular Descriptors

NP-likeness score 1.01
Alogp2.79
Alogp27.78
Apol 52.495
Bpol 35.817
EccentricConnectivityIndexDescriptor 412
FmfDescriptor 0.375
Fsp3 0.5556
FragmentComplexityDescriptor 1849.06
PetitjeanNumber 0.4545
LipinskiRuleOf5Failures 0
WienerPathNumber1345
Xlogp 2.597
ZagrebIndex 122
TopoPSA 74.36