Q105136687

[object Object]
Name(3s,4r,5r)-3,4,5-trihydroxycyclohex-1-ene-1-carboxylic acid
WikidataQ105136687
Mol. formulaC7H10O5
CAS registry number-
Mol. weight174.1516

Representations

Temporary LOTUS idLTS0152120
Name(3s,4r,5r)-3,4,5-trihydroxycyclohex-1-ene-1-carboxylic acid
Canonical SMILESO=C(O)C1=C[C@H](O)[C@H](O)[C@H](O)C1
2D SMILESO=C(O)C1=CC(O)C(O)C(O)C1
IUPAC name(3S,4R,5R)-3,4,5-trihydroxycyclohex-1-ene-1-carboxylic acid
InChIInChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5+,6-/m0/s1
InChIKeyJXOHGGNKMLTUBP-JKUQZMGJSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=CCCCC1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Pinaceae  Pinus  Pinus contorta Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsPhenolic acids (C6-C1)Simple phenolic acids

Molecular Properties

Total atom number22
Heavy atom number12
Bond count12
Number of carbons7
Minimal number of rings1
Maximal number of rings1

Molecular Descriptors

NP-likeness score 1.86
Alogp-1.18
Alogp21.39
Apol 22.9979
Bpol 11.8901
EccentricConnectivityIndexDescriptor 110
FmfDescriptor 0.5
Fsp3 0.5714
FragmentComplexityDescriptor 352.05
PetitjeanNumber 0.3333
LipinskiRuleOf5Failures 0
WienerPathNumber188
Xlogp -1.094
ZagrebIndex 58
TopoPSA 97.99