Q105012802

[object Object]
Name7-[(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)oxy]chromen-2-one
WikidataQ105012802
Mol. formulaC24H30O3
CAS registry number-
Mol. weight366.4941

Representations

Temporary LOTUS idLTS0273156
Name7-[(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)oxy]chromen-2-one
Canonical SMILESCC(C)=CCCC(C)=CCCC(C)=CCOc1ccc2ccc(=O)oc2c1
2D SMILESCC(C)=CCCC(C)=CCCC(C)=CCOc1ccc2ccc(=O)oc2c1
IUPAC name7-[(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)oxy]-2H-chromen-2-one
InChIInChI=1S/C24H30O3/c1-18(2)7-5-8-19(3)9-6-10-20(4)15-16-26-22-13-11-21-12-14-24(25)27-23(21)17-22/h7,9,11-15,17H,5-6,8,10,16H2,1-4H3
InChIKeyGNMUGVNEWCZUAA-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2ccccc2C=CC1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Apiaceae  Angelica  Angelica komarovii Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Apiaceae  Angelica  Angelica pachycarpa Wikidata logo
Ref:
Wikidata logo

KingdomPhylumFamilyGenusSpeciesLink to taxonomy
 Plantae  Tracheophyta  Apiaceae  Ferula  Ferula szowitsiana 
Ref:

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsCoumarinsSimple coumarins

Molecular Properties

Total atom number57
Heavy atom number27
Bond count28
Number of carbons24
Minimal number of rings2
Maximal number of rings3

Molecular Descriptors

NP-likeness score 1
Alogp7.27
Alogp252.88
Apol 64.6498
Bpol 37.5862
EccentricConnectivityIndexDescriptor 788
FmfDescriptor 0.3704
Fsp3 0.375
FragmentComplexityDescriptor 2662.03
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 1
WienerPathNumber2508
Xlogp 7.41
ZagrebIndex 128
TopoPSA 39.44