Q104991807

[object Object]
Name2-(5-acetyl-6-hydroxy-2,3-dihydro-1-benzofuran-2-yl)prop-2-en-1-yl 2-methylbut-2-enoate
WikidataQ104991807
Mol. formulaC18H20O5
CAS registry number-
Mol. weight316.3491

Representations

Temporary LOTUS idLTS0136943
Name2-(5-acetyl-6-hydroxy-2,3-dihydro-1-benzofuran-2-yl)prop-2-en-1-yl 2-methylbut-2-enoate
Canonical SMILESC=C(COC(=O)C(C)=CC)C1Cc2cc(C(C)=O)c(O)cc2O1
2D SMILESC=C(COC(=O)C(C)=CC)C1Cc2cc(C(C)=O)c(O)cc2O1
IUPAC name2-(5-acetyl-6-hydroxy-2,3-dihydro-1-benzofuran-2-yl)prop-2-en-1-yl 2-methylbut-2-enoate
InChIInChI=1S/C18H20O5/c1-5-10(2)18(21)22-9-11(3)16-7-13-6-14(12(4)19)15(20)8-17(13)23-16/h5-6,8,16,20H,3,7,9H2,1-2,4H3
InChIKeyDZHQVWBZRCOUHU-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2ccccc2CC1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Trichogonia  Trichogonia santosii Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Trichogonia  Trichogonia campestris Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Terpenoids|Polyketides||

Molecular Properties

Total atom number43
Heavy atom number23
Bond count24
Number of carbons18
Minimal number of rings2
Maximal number of rings3

Molecular Descriptors

NP-likeness score 1
Alogp3.29
Alogp210.81
Apol 49.0259
Bpol 27.6121
EccentricConnectivityIndexDescriptor 473
FmfDescriptor 0.3913
Fsp3 0.3333
FragmentComplexityDescriptor 1430.05
PetitjeanNumber 0.4615
LipinskiRuleOf5Failures 0
WienerPathNumber1318
Xlogp 2.952
ZagrebIndex 116
TopoPSA 72.83