Q105036284

[object Object]
Name2-(7-hydroxy-2,2-dimethylchromen-6-yl)-2-oxoethyl 2-methylpropanoate
WikidataQ105036284
Mol. formulaC17H20O5
CAS registry number-
Mol. weight304.3383

Representations

Temporary LOTUS idLTS0117751
Name2-(7-hydroxy-2,2-dimethylchromen-6-yl)-2-oxoethyl 2-methylpropanoate
Canonical SMILESCC(C)C(=O)OCC(=O)c1cc2c(cc1O)OC(C)(C)C=C2
2D SMILESCC(C)C(=O)OCC(=O)c1cc2c(cc1O)OC(C)(C)C=C2
IUPAC name2-(7-hydroxy-2,2-dimethyl-2H-chromen-6-yl)-2-oxoethyl 2-methylpropanoate
InChIInChI=1S/C17H20O5/c1-10(2)16(20)21-9-14(19)12-7-11-5-6-17(3,4)22-15(11)8-13(12)18/h5-8,10,18H,9H2,1-4H3
InChIKeyIATQTIAZVYJRHN-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2ccccc2C=CC1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Eupatorium  Eupatorium riparium Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Ageratina  Ageratina riparia Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsMeroterpenoidsMerohemiterpenoids

Molecular Properties

Total atom number42
Heavy atom number22
Bond count23
Number of carbons17
Minimal number of rings2
Maximal number of rings3

Molecular Descriptors

NP-likeness score 1.03
Alogp3.14
Alogp29.86
Apol 47.2659
Bpol 27.6121
EccentricConnectivityIndexDescriptor 415
FmfDescriptor 0.4545
Fsp3 0.4118
FragmentComplexityDescriptor 1387.05
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber1123
Xlogp 3.012
ZagrebIndex 114
TopoPSA 72.83