Q105303636

[object Object]
NameMethyl 2-[(1s,2s)-3-methoxy-5-oxo-2-[(1z)-prop-1-en-1-yl]cyclopent-3-en-1-yl]acetate
WikidataQ105303636
Mol. formulaC12H16O4
CAS registry number-
Mol. weight224.2535

Representations

Temporary LOTUS idLTS0115716
NameMethyl 2-[(1s,2s)-3-methoxy-5-oxo-2-[(1z)-prop-1-en-1-yl]cyclopent-3-en-1-yl]acetate
Canonical SMILESC/C=C\[C@@H]1C(OC)=CC(=O)[C@H]1CC(=O)OC
2D SMILESCC=CC1C(OC)=CC(=O)C1CC(=O)OC
IUPAC namemethyl 2-[(1S,2S)-3-methoxy-5-oxo-2-[(1Z)-prop-1-en-1-yl]cyclopent-3-en-1-yl]acetate
InChIInChI=1S/C12H16O4/c1-4-5-8-9(6-12(14)16-3)10(13)7-11(8)15-2/h4-5,7-9H,6H2,1-3H3/b5-4-/t8-,9-/m0/s1
InChIKeyWEXBONOFEQOHQL-NSVKDGAOSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=CCCC1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Erigeron  Erigeron philadelphicus Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
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Molecular Properties

Total atom number32
Heavy atom number16
Bond count16
Number of carbons12
Minimal number of rings1
Maximal number of rings1

Molecular Descriptors

NP-likeness score 1.04
Alogp0.71
Alogp20.51
Apol 34.9967
Bpol 23.2393
EccentricConnectivityIndexDescriptor 191
FmfDescriptor 0.3125
Fsp3 0.5
FragmentComplexityDescriptor 784.04
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber438
Xlogp 1.005
ZagrebIndex 74
TopoPSA 52.6