Dambonitol
PubChem CID: 21627888
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| Compound Synonyms | Dambonitol, Dambonite, 523-94-4, SCHEMBL4087933, SCHEMBL12858900, CHEBI:173588, DTXSID601318426, (1R,3S,4R,6S)-4,6-dimethoxycyclohexane-1,2,3,5-tetrol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 99.4 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Cyclitols |
| Deep Smiles | CO[C@@H]CO)[C@H]OC))[C@H]C[C@H]6O))O))O |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Latex used for manuf. of chewing gum. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 169.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,3S,4R,6S)-4,6-dimethoxycyclohexane-1,2,3,5-tetrol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H16O6 |
| Scaffold Graph Node Bond Level | C1CCCCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MMCIFJWGSIWJLP-XAMPRYAMSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | 0.141 |
| Rotatable Bond Count | 2.0 |
| Logd | -1.372 |
| Synonyms | Dambonite, Dambonitol, dambonitol |
| Esol Class | Highly soluble |
| Functional Groups | CO, COC |
| Compound Name | Dambonitol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 208.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 208.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 208.21 |
| 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 | 0.6579980000000002 |
| Inchi | InChI=1S/C8H16O6/c1-13-7-4(10)3(9)5(11)8(14-2)6(7)12/h3-12H,1-2H3/t3?,4-,5+,6?,7+,8- |
| Smiles | CO[C@@H]1[C@H](C([C@H]([C@@H](C1O)OC)O)O)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Carbohydrates |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Polyols |
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FOUND_INto/from Trachelospermum Jasminoides (Plant) Rel Props:Reference:ISBN:9788172363093 - 8. Outgoing r'ship
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