Q105310131

[object Object]
Name2-(hydroxymethyl)-6-[5-(2-hydroxypropan-2-yl)-2-methylphenoxy]oxane-3,4,5-triol
WikidataQ105310131
Mol. formulaC16H24O7
CAS registry number-
Mol. weight328.3582

Representations

Temporary LOTUS idLTS0052416
Name2-(hydroxymethyl)-6-[5-(2-hydroxypropan-2-yl)-2-methylphenoxy]oxane-3,4,5-triol
Canonical SMILESCc1ccc(C(C)(C)O)cc1OC1OC(CO)C(O)C(O)C1O
2D SMILESCc1ccc(C(C)(C)O)cc1OC1OC(CO)C(O)C(O)C1O
IUPAC name2-(hydroxymethyl)-6-[5-(2-hydroxypropan-2-yl)-2-methylphenoxy]oxane-3,4,5-triol
InChIInChI=1S/C16H24O7/c1-8-4-5-9(16(2,3)21)6-10(8)22-15-14(20)13(19)12(18)11(7-17)23-15/h4-6,11-15,17-21H,7H2,1-3H3
InChIKeyWPQBQXITRFCMNT-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccccc1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Zingiberaceae  Curcuma  Curcuma comosa Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Terpenoids|TerpenoidsSesquiterpenoids|SesquiterpenoidsBisabolane sesquiterpenoids|

Molecular Properties

Total atom number47
Heavy atom number23
Bond count24
Number of carbons16
Minimal number of rings2
Maximal number of rings2

Molecular Descriptors

NP-likeness score 1.54
Alogp0.12
Alogp20.01
Apol 49.777
Bpol 30.069
EccentricConnectivityIndexDescriptor 378
FmfDescriptor 0.5652
Fsp3 0.625
FragmentComplexityDescriptor 1798.07
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber1174
Xlogp 0.361
ZagrebIndex 120
TopoPSA 119.61