Q105186889

[object Object]
Name(2r,3s,4s,5r,6s)-2-(hydroxymethyl)-6-{[(1s,4r,6r)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl]oxy}oxane-3,4,5-triol
WikidataQ105186889
Mol. formulaC16H28O7
CAS registry number-
Mol. weight332.3899

Representations

Temporary LOTUS idLTS0101022
Name(2r,3s,4s,5r,6s)-2-(hydroxymethyl)-6-{[(1s,4r,6r)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl]oxy}oxane-3,4,5-triol
Canonical SMILESCC1(C)O[C@@]2(C)CC[C@@H]1C[C@H]2O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
2D SMILESCC1(C)OC2(C)CCC1CC2OC1OC(CO)C(O)C(O)C1O
IUPAC name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-{[(1S,4R,6R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl]oxy}oxane-3,4,5-triol
InChIInChI=1S/C16H28O7/c1-15(2)8-4-5-16(3,23-15)10(6-8)22-14-13(20)12(19)11(18)9(7-17)21-14/h8-14,17-20H,4-7H2,1-3H3/t8-,9-,10-,11-,12+,13-,14+,16+/m1/s1
InChIKeyNWZYTZHMCGWGOF-OICSIRFKSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CC2CCC1CC2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Apiaceae  Foeniculum  Foeniculum vulgare Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Salvia  Salvia bucharica Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Cunila  Cunila spicata Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Salvia  Salvia officinalis Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsMonoterpenoidsMenthane monoterpenoids

Molecular Properties

Total atom number51
Heavy atom number23
Bond count25
Number of carbons16
Minimal number of rings3
Maximal number of rings4

Molecular Descriptors

NP-likeness score 1.29
Alogp-0.57
Alogp20.32
Apol 52.4442
Bpol 36.3578
EccentricConnectivityIndexDescriptor 391
FmfDescriptor 0.6522
Fsp3 1
FragmentComplexityDescriptor 2303.07
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber1126
Xlogp 0.457
ZagrebIndex 130
TopoPSA 108.61