Q82768237

[object Object]
Name2-hydroxy-1-(7-methoxy-2,2-dimethylchromen-6-yl)ethanone
WikidataQ82768237
Mol. formulaC14H16O4
CAS registry number-
Mol. weight248.275

Representations

Temporary LOTUS idLTS0149852
Name2-hydroxy-1-(7-methoxy-2,2-dimethylchromen-6-yl)ethanone
Canonical SMILESCOc1cc2c(cc1C(=O)CO)C=CC(C)(C)O2
2D SMILESCOc1cc2c(cc1C(=O)CO)C=CC(C)(C)O2
IUPAC name2-hydroxy-1-(7-methoxy-2,2-dimethyl-2H-chromen-6-yl)ethan-1-one
InChIInChI=1S/C14H16O4/c1-14(2)5-4-9-6-10(11(16)8-15)13(17-3)7-12(9)18-14/h4-7,15H,8H2,1-3H3
InChIKeyJOWYWQXFPOGGCH-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2ccccc2C=CC1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Calea  Calea sickii Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Madia  Madia sativa Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Helichrysum  Helichrysum cymosum Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsMeroterpenoidsMerohemiterpenoids

Molecular Properties

Total atom number34
Heavy atom number18
Bond count19
Number of carbons14
Minimal number of rings2
Maximal number of rings3

Molecular Descriptors

NP-likeness score 1.03
Alogp1.88
Alogp23.54
Apol 38.5167
Bpol 22.2813
EccentricConnectivityIndexDescriptor 249
FmfDescriptor 0.5556
Fsp3 0.3571
FragmentComplexityDescriptor 919.04
PetitjeanNumber 0.4444
LipinskiRuleOf5Failures 0
WienerPathNumber578
Xlogp 1.618
ZagrebIndex 94
TopoPSA 55.76