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(1R,2R,4S,5R)-6-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol

PubChem CID: 45109775

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Compound Synonyms 6B64A8AC-BB99-4FF7-AD0E-41A534303F28
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 201.0
Hydrogen Bond Donor Count 9.0
Pfizer 3 75 Rule True
Scaffold Graph Level C1CCC(CC2CCCCC2)CC1
Np Classifier Class Cyclitols
Deep Smiles OC[C@@H]O[C@@H]OC[C@H]O)[C@H]O)C[C@@H][C@H]6O))O))O))))))[C@H][C@@H][C@@H]6O))O))O
Heavy Atom Count 23.0
Classyfire Class Organooxygen compounds
Scaffold Graph Node Level C1CCC(OC2CCCCO2)CC1
Classyfire Subclass Carbohydrates and carbohydrate conjugates
Isotope Atom Count 0.0
Molecular Complexity 379.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 9.0
Iupac Name (1R,2R,4S,5R)-6-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Organic oxygen compounds
Xlogp -5.3
Gsk 4 400 Rule True
Molecular Formula C12H22O11
Scaffold Graph Node Bond Level C1CCC(OC2CCCCO2)CC1
Prediction Swissadme 0.0
Inchi Key VCWMRQDBPZKXKG-AELZVTBBSA-N
Silicos It Class Soluble
Fcsp3 1.0
Logs -0.148
Rotatable Bond Count 3.0
Logd -2.636
Synonyms galactinol
Esol Class Highly soluble
Functional Groups CO, CO[C@@H](C)OC
Compound Name (1R,2R,4S,5R)-6-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol
Prediction Hob Swissadme 0.0
Exact Mass 342.116
Formal Charge 0.0
Monoisotopic Mass 342.116
Hydrogen Bond Acceptor Count 11.0
Molecular Weight 342.3
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Esol 1.8204586000000003
Inchi InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5?,6-,7+,8+,9+,10-,11?,12-/m0/s1
Smiles C([C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC2[C@@H]([C@H](C([C@H]([C@H]2O)O)O)O)O)O)O)O)O
Nring 2.0
Np Classifier Biosynthetic Pathway Carbohydrates
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Polyols

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