LOTUS: Natural Products Online

Q82758227

[object Object]

Name	9-(furan-3-yl)-2,6-dimethylnon-6-en-4-one
Wikidata	Q82758227
Mol. formula	C15H22O2
CAS registry number	-
Mol. weight	234.3345

Representations

Temporary LOTUS id	LTS0042110
Name	9-(furan-3-yl)-2,6-dimethylnon-6-en-4-one
Canonical SMILES	CC(=CCCc1ccoc1)CC(=O)CC(C)C
2D SMILES	CC(=CCCc1ccoc1)CC(=O)CC(C)C
IUPAC name	9-(furan-3-yl)-2,6-dimethylnon-6-en-4-one
InChI	InChI=1S/C15H22O2/c1-12(2)9-15(16)10-13(3)5-4-6-14-7-8-17-11-14/h5,7-8,11-12H,4,6,9-10H2,1-3H3
InChIKey	ILWBIDIEAHLKTC-UHFFFAOYSA-N
Deep SMILES	could not be computed
Murcko Framework	o1cccc1

Organism taxonomy

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Ursinia	Ursinia serrata

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Ursinia	Ursinia speciosa
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Ursinia	Ursinia abrotanifolia

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Ursinia	Ursinia nana

Chemical ontology

Pathway	Superclass	Class
Terpenoids\|Terpenoids	Sesterterpenoids\|Sesquiterpenoids	Norsesterterpenoids\|

Molecular Properties

Total atom number	39
Heavy atom number	17
Bond count	17
Number of carbons	15
Minimal number of rings	1
Maximal number of rings	1

Molecular Descriptors

NP-likeness score	1.03
Alogp	3.76
Alogp2	14.14
Apol	42.6734
Bpol	26.9246
EccentricConnectivityIndexDescriptor	295
FmfDescriptor	0.2941
Fsp3	0.5333
FragmentComplexityDescriptor	1249.02
PetitjeanNumber	0.4545
LipinskiRuleOf5Failures	0
WienerPathNumber	649
Xlogp	3.086
ZagrebIndex	76
TopoPSA	30.21