Q105034302

[object Object]
Name(2s)-2-(6-acetyl-5-hydroxy-1-benzofuran-2-yl)propyl 3-methylbutanoate
WikidataQ105034302
Mol. formulaC18H22O5
CAS registry number-
Mol. weight318.365

Representations

Temporary LOTUS idLTS0133002
Name(2s)-2-(6-acetyl-5-hydroxy-1-benzofuran-2-yl)propyl 3-methylbutanoate
Canonical SMILESCC(=O)c1cc2oc([C@@H](C)COC(=O)CC(C)C)cc2cc1O
2D SMILESCC(=O)c1cc2oc(C(C)COC(=O)CC(C)C)cc2cc1O
IUPAC name(2S)-2-(6-acetyl-5-hydroxy-1-benzofuran-2-yl)propyl 3-methylbutanoate
InChIInChI=1S/C18H22O5/c1-10(2)5-18(21)22-9-11(3)16-7-13-6-15(20)14(12(4)19)8-17(13)23-16/h6-8,10-11,20H,5,9H2,1-4H3/t11-/m0/s1
InChIKeyHVJJUTRMYHBMSA-NSHDSACASA-N
Deep SMILEScould not be computed
Murcko Frameworko1ccc2ccccc12

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Ageratum  Ageratum houstonianum Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Eupatorium  Eupatorium cannabinum Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
---

Molecular Properties

Total atom number45
Heavy atom number23
Bond count24
Number of carbons18
Minimal number of rings2
Maximal number of rings3

Molecular Descriptors

NP-likeness score 1.03
Alogp3.54
Alogp212.56
Apol 50.3594
Bpol 29.7986
EccentricConnectivityIndexDescriptor 475
FmfDescriptor 0.3913
Fsp3 0.4444
FragmentComplexityDescriptor 1610.05
PetitjeanNumber 0.4615
LipinskiRuleOf5Failures 0
WienerPathNumber1336
Xlogp 3.685
ZagrebIndex 116
TopoPSA 76.74