LOTUS: Natural Products Online

Q104396917

[object Object]

Name	(1s,2r,4s,5s)-6-methoxycyclohexane-1,2,3,4,5-pentol
Wikidata	Q104396917
Mol. formula	C7H14O6
CAS registry number	-
Mol. weight	194.1828

Representations

Temporary LOTUS id	LTS0065138
Name	(1s,2r,4s,5s)-6-methoxycyclohexane-1,2,3,4,5-pentol
Canonical SMILES	COC1[C@@H](O)[C@@H](O)C(O)[C@@H](O)[C@@H]1O
2D SMILES	COC1C(O)C(O)C(O)C(O)C1O
IUPAC name	(1S,2R,4S,5S)-6-methoxycyclohexane-1,2,3,4,5-pentol
InChI	InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4+,5-,6-,7?/m0/s1
InChIKey	DSCFFEYYQKSRSV-WYANEKAJSA-N
Deep SMILES	could not be computed
Murcko Framework	C1CCCCC1

Organism taxonomy

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Taxaceae	Amentotaxus	Amentotaxus yunnanensis
Eukaryota	Viridiplantae	Streptophyta	Taxaceae	Taxus	Taxus baccata

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Taxaceae	Amentotaxus	Amentotaxus yunnanensis
Eukaryota	Archaeplastida	Streptophyta	Taxaceae	Taxus	Taxus baccata

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Taxaceae	Taxus	Taxus baccata
Plantae	Tracheophyta	Taxaceae	Amentotaxus	Amentotaxus yunnanensis
Plantae	Tracheophyta	Taxaceae	Taxus	Taxus baccata

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Sapindaceae	Allophylus	Allophylus edulis

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Sapindaceae	Allophylus	Allophylus edulis
Plantae	Tracheophyta	Sapindaceae	Allophylus	Allophylus edulis

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Apuleia	Apuleia leiocarpa

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Euphorbiaceae	Croton	Croton celtidifolius

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Medicago	Medicago sativa

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Apocynaceae	Hancornia	Hancornia speciosa

Chemical ontology

Pathway	Superclass	Class
Carbohydrates	Polyols	Cyclitols

Molecular Properties

Total atom number	27
Heavy atom number	13
Bond count	13
Number of carbons	7
Minimal number of rings	1
Maximal number of rings	1

Molecular Descriptors

NP-likeness score	1
Alogp	-2.66
Alogp2	7.05
Apol	26.4671
Bpol	17.2209
EccentricConnectivityIndexDescriptor	117
FmfDescriptor	0.4615
Fsp3	1
FragmentComplexityDescriptor	573.06
PetitjeanNumber	0.3333
LipinskiRuleOf5Failures	0
WienerPathNumber	220
Xlogp	-1.797
ZagrebIndex	64
TopoPSA	110.38