Q104935611

[object Object]
Name1-[(2s)-2-(hydroxymethyl)-8-methoxy-2-methylchromen-6-yl]ethanone
WikidataQ104935611
Mol. formulaC14H16O4
CAS registry number-
Mol. weight248.275

Representations

Temporary LOTUS idLTS0127584
Name1-[(2s)-2-(hydroxymethyl)-8-methoxy-2-methylchromen-6-yl]ethanone
Canonical SMILESCOc1cc(C(C)=O)cc2c1O[C@](C)(CO)C=C2
2D SMILESCOc1cc(C(C)=O)cc2c1OC(C)(CO)C=C2
IUPAC name1-[(2S)-2-(hydroxymethyl)-8-methoxy-2-methyl-2H-chromen-6-yl]ethan-1-one
InChIInChI=1S/C14H16O4/c1-9(16)11-6-10-4-5-14(2,8-15)18-13(10)12(7-11)17-3/h4-7,15H,8H2,1-3H3/t14-/m0/s1
InChIKeyBGLSNKBXOCURCJ-AWEZNQCLSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2ccccc2C=CC1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Ageratina  Ageratina riparia Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Polyketides|Polyketides|Meroterpenoids|Miscellaneous meroterpenoids

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
Alogp1.45
Alogp22.11
Apol 38.5167
Bpol 22.2813
EccentricConnectivityIndexDescriptor 246
FmfDescriptor 0.5556
Fsp3 0.3571
FragmentComplexityDescriptor 919.04
PetitjeanNumber 0.4444
LipinskiRuleOf5Failures 0
WienerPathNumber570
Xlogp 1.255
ZagrebIndex 94
TopoPSA 55.76