Q105278402

[object Object]
Name(2s,4r)-4-ethenyl-2-(2-hydroxypropan-2-yl)-7-methyl-3,4-dihydro-2h-1-benzopyran-6-ol
WikidataQ105278402
Mol. formulaC15H20O3
CAS registry number-
Mol. weight248.3181

Representations

Temporary LOTUS idLTS0066970
Name(2s,4r)-4-ethenyl-2-(2-hydroxypropan-2-yl)-7-methyl-3,4-dihydro-2h-1-benzopyran-6-ol
Canonical SMILESC=C[C@H]1C[C@@H](C(C)(C)O)Oc2cc(C)c(O)cc21
2D SMILESC=CC1CC(C(C)(C)O)Oc2cc(C)c(O)cc21
IUPAC name(2S,4R)-4-ethenyl-2-(2-hydroxypropan-2-yl)-7-methyl-3,4-dihydro-2H-1-benzopyran-6-ol
InChIInChI=1S/C15H20O3/c1-5-10-7-14(15(3,4)17)18-13-6-9(2)12(16)8-11(10)13/h5-6,8,10,14,16-17H,1,7H2,2-4H3/t10-,14-/m0/s1
InChIKeyUSPLMZMYYNDHOT-HZMBPMFUSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2ccccc2CCC1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Helianthus  Helianthus annuus Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSesquiterpenoidsBisabolane sesquiterpenoids

Molecular Properties

Total atom number38
Heavy atom number18
Bond count19
Number of carbons15
Minimal number of rings2
Maximal number of rings3

Molecular Descriptors

NP-likeness score 1.36
Alogp2.95
Alogp28.72
Apol 42.1419
Bpol 23.7801
EccentricConnectivityIndexDescriptor 229
FmfDescriptor 0.5556
Fsp3 0.4667
FragmentComplexityDescriptor 1215.03
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber558
Xlogp 2.983
ZagrebIndex 96
TopoPSA 49.69