LOTUS: Natural Products Online

Q105139290

[object Object]

Name	(3r,6z,10s)-3-isopropyl-6,10-dimethylcyclodec-6-ene-1,4-dione
Wikidata	Q105139290
Mol. formula	C15H24O2
CAS registry number	-
Mol. weight	236.3504

Representations

Temporary LOTUS id	LTS0258144
Name	(3r,6z,10s)-3-isopropyl-6,10-dimethylcyclodec-6-ene-1,4-dione
Canonical SMILES	C/C1=C/CC[C@H](C)C(=O)C[C@H](C(C)C)C(=O)C1
2D SMILES	CC1=CCCC(C)C(=O)CC(C(C)C)C(=O)C1
IUPAC name	(3R,6Z,10S)-6,10-dimethyl-3-(propan-2-yl)cyclodec-6-ene-1,4-dione
InChI	InChI=1S/C15H24O2/c1-10(2)13-9-14(16)12(4)7-5-6-11(3)8-15(13)17/h6,10,12-13H,5,7-9H2,1-4H3/b11-6-/t12-,13+/m0/s1
InChIKey	KDPFMRXIVDLQKX-BLJGWETHSA-N
Deep SMILES	could not be computed
Murcko Framework	C1=CCCCCCCCC1

Organism taxonomy

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Zingiberaceae	Curcuma	Curcuma aromatica

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Zingiberaceae	Curcuma	Curcuma aromatica

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Zingiberaceae	Curcuma	Curcuma aromatica
Eukaryota	Viridiplantae	Streptophyta	Zingiberaceae	Curcuma	Curcuma wenyujin

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Zingiberaceae	Curcuma	Curcuma aromatica
Eukaryota	Archaeplastida	Streptophyta	Zingiberaceae	Curcuma	Curcuma wenyujin

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Zingiberaceae	Curcuma	Curcuma zedoaria

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Zingiberaceae	Curcuma	Curcuma aromatica
Eukaryota	Viridiplantae	Streptophyta	Zingiberaceae	Curcuma	Curcuma wenyujin

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Zingiberaceae	Curcuma	Curcuma wenyujin
Eukaryota	Archaeplastida	Streptophyta	Zingiberaceae	Curcuma	Curcuma aromatica

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Zingiberaceae	Curcuma	Curcuma zedoaria

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Zingiberaceae	Curcuma	Curcuma aromatica

Chemical ontology

Pathway	Superclass	Class
Terpenoids	Sesquiterpenoids	Germacrane sesquiterpenoids

Molecular Properties

Total atom number	41
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	1.06
Alogp	3.07
Alogp2	9.43
Apol	44.007
Bpol	28.153
EccentricConnectivityIndexDescriptor	199
FmfDescriptor	0.5882
Fsp3	0.7333
FragmentComplexityDescriptor	1409.02
PetitjeanNumber	0.2857
LipinskiRuleOf5Failures	0
WienerPathNumber	484
Xlogp	2.522
ZagrebIndex	80
TopoPSA	34.14