LOTUS: Natural Products Online

Q82113956

[object Object]

Name	2-methyl-5-(1,2,2-trimethylcyclopentyl)phenol
Wikidata	Q82113956
Mol. formula	C15H22O
CAS registry number	-
Mol. weight	218.3351

Representations

Temporary LOTUS id	LTS0268395
Name	2-methyl-5-(1,2,2-trimethylcyclopentyl)phenol
Canonical SMILES	Cc1ccc(C2(C)CCCC2(C)C)cc1O
2D SMILES	Cc1ccc(C2(C)CCCC2(C)C)cc1O
IUPAC name	2-methyl-5-(1,2,2-trimethylcyclopentyl)phenol
InChI	InChI=1S/C15H22O/c1-11-6-7-12(10-13(11)16)15(4)9-5-8-14(15,2)3/h6-7,10,16H,5,8-9H2,1-4H3
InChIKey	FLOTXVYOIQETTL-UHFFFAOYSA-N
Deep SMILES	could not be computed
Murcko Framework	c1ccc(cc1)C2CCCC2

Organism taxonomy

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Marchantiaceae	Marchantia	Marchantia berteroana

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Marchantiaceae	Marchantia	Marchantia polymorpha

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Gymnomitriaceae	Nardia	Nardia scalaris

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Marchantiaceae	Marchantia	Marchantia polymorpha

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Lejeuneaceae	Lejeunea	Lejeunea aquatica

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Lepidoziaceae	Bazzania	Bazzania japonica

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Lepidoziaceae	Bazzania	Bazzania trilobata

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Antheliaceae	Anthelia	Anthelia julacea

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Dumortieraceae	Dumortiera	Dumortiera hirsuta

Chemical ontology

Pathway	Superclass	Class
Terpenoids	Sesquiterpenoids	Cuparane sesquiterpenoids

Molecular Properties

Total atom number	38
Heavy atom number	16
Bond count	17
Number of carbons	15
Minimal number of rings	2
Maximal number of rings	2

Molecular Descriptors

NP-likeness score	1
Alogp	4.45
Alogp2	19.78
Apol	41.8714
Bpol	24.0506
EccentricConnectivityIndexDescriptor	188
FmfDescriptor	0.6875
Fsp3	0.6
FragmentComplexityDescriptor	1281.01
PetitjeanNumber	0.4286
LipinskiRuleOf5Failures	1
WienerPathNumber	396
Xlogp	5.571
ZagrebIndex	88
TopoPSA	20.23