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Quercitol

PubChem CID: 441437

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Compound Synonyms (+)-proto-Quercitol, Quercitol, 488-73-3, (+)-Quercitol, d-Quercitol, Acorn sugar, D-chiro-Inositol, 2-deoxy-, (1R,2S,4S,5R)-cyclohexane-1,2,3,4,5-pentol, 1L-1,3,4/2,5-cyclohexanepentol, D-1-deoxy-muco-inositol, CHEBI:27371, QUERCITOL, D-, D-QUERCITOL [MI], M8H1D7SDLM, (+)-PROTOQUERCITOL, 5-Deoxyinositol, INOSITOL, 2-DEOXY-, D-CHIRO-, (1~{R},2~{S},4~{S},5~{R})-cyclohexane-1,2,3,4,5-pentol, 2-Deoxy-myo-inositol, UNII-M8H1D7SDLM, SCHEMBL6079050, CHEMBL1950778, DTXSID80197609, IMPKVMRTXBRHRB-MBMOQRBOSA-N, MFCD06797163, HY-W145689, CS-0226131, Q0071, C08258, G85437, Q4639585, HQ8
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 101.0
Hydrogen Bond Donor Count 5.0
Pfizer 3 75 Rule True
Scaffold Graph Level C1CCCCC1
Np Classifier Class Cyclitols
Deep Smiles O[C@@H]C[C@@H]O)[C@@H]C[C@H]6O))O))O
Heavy Atom Count 11.0
Classyfire Class Organooxygen compounds
Scaffold Graph Node Level C1CCCCC1
Classyfire Subclass Alcohols and polyols
Isotope Atom Count 0.0
Molecular Complexity 125.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 4.0
Uniprot Id Q6P7A9, P23739
Iupac Name (1R,2S,4S,5R)-cyclohexane-1,2,3,4,5-pentol
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Organic oxygen compounds
Xlogp -2.7
Gsk 4 400 Rule True
Molecular Formula C6H12O5
Scaffold Graph Node Bond Level C1CCCCC1
Prediction Swissadme 0.0
Inchi Key IMPKVMRTXBRHRB-MBMOQRBOSA-N
Silicos It Class Soluble
Fcsp3 1.0
Logs -0.08
Rotatable Bond Count 0.0
Logd -1.982
Synonyms (+)quercitol, d-quercitol, quercitol
Esol Class Highly soluble
Functional Groups CO
Compound Name Quercitol
Prediction Hob Swissadme 0.0
Exact Mass 164.068
Formal Charge 0.0
Monoisotopic Mass 164.068
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 164.16
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol 0.8621266000000001
Inchi InChI=1S/C6H12O5/c7-2-1-3(8)5(10)6(11)4(2)9/h2-11H,1H2/t2-,3-,4+,5+/m1/s1
Smiles C1[C@H]([C@@H](C([C@H]([C@@H]1O)O)O)O)O
Nring 1.0
Np Classifier Biosynthetic Pathway Carbohydrates
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Polyols