Q105165569

[object Object]
Name(2r)-5-hydroxy-7-methoxy-6-methyl-2-phenyl-2,3-dihydro-1-benzopyran-4-one
WikidataQ105165569
Mol. formulaC17H16O4
CAS registry number-
Mol. weight284.3072

Representations

Temporary LOTUS idLTS0133742
Name(2r)-5-hydroxy-7-methoxy-6-methyl-2-phenyl-2,3-dihydro-1-benzopyran-4-one
Canonical SMILESCOc1cc2c(c(O)c1C)C(=O)C[C@H](c1ccccc1)O2
2D SMILESCOc1cc2c(c(O)c1C)C(=O)CC(c1ccccc1)O2
IUPAC name(2R)-5-hydroxy-7-methoxy-6-methyl-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one
InChIInChI=1S/C17H16O4/c1-10-13(20-2)9-15-16(17(10)19)12(18)8-14(21-15)11-6-4-3-5-7-11/h3-7,9,14,19H,8H2,1-2H3/t14-/m1/s1
InChIKeyMJPLGHSVCRZIQU-CQSZACIVSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2ccccc2CCC1c3ccccc3

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Myrtaceae  Leptospermum  Leptospermum scoparium Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Myrtaceae  Leptospermum  Leptospermum recurvum Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsFlavonoidsFlavanones

Molecular Properties

Total atom number37
Heavy atom number21
Bond count23
Number of carbons17
Minimal number of rings3
Maximal number of rings4

Molecular Descriptors

NP-likeness score 1.02
Alogp3.3
Alogp210.91
Apol 43.7967
Bpol 22.2813
EccentricConnectivityIndexDescriptor 351
FmfDescriptor 0.7619
Fsp3 0.2353
FragmentComplexityDescriptor 1101.04
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber880
Xlogp 2.982
ZagrebIndex 112
TopoPSA 55.76