(5S,6R,7S,8R)-5,6,7,8-tetrahydroxy-5,6,7,8-tetrahydrochromen-4-one
PubChem CID: 101625624
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC2CCCCC12 |
| Deep Smiles | O[C@H][C@H]O)[C@@H]O)cc[C@@H]6O))c=O)cco6 |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Pyrans |
| Scaffold Graph Node Level | OC1CCOC2CCCCC12 |
| Classyfire Subclass | Pyranones and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 358.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (5S,6R,7S,8R)-5,6,7,8-tetrahydroxy-5,6,7,8-tetrahydrochromen-4-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | -3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H10O6 |
| Scaffold Graph Node Bond Level | O=c1ccoc2c1CCCC2 |
| Inchi Key | GCRIPOLZIAPYKV-FKSUSPILSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | (7r,8s)-stereoisomer(iso-agarotetrol) |
| Esol Class | Highly soluble |
| Functional Groups | CO, c=O, coc |
| Compound Name | (5S,6R,7S,8R)-5,6,7,8-tetrahydroxy-5,6,7,8-tetrahydrochromen-4-one |
| Exact Mass | 214.048 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 214.048 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 214.17 |
| 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 |
| Inchi | InChI=1S/C9H10O6/c10-3-1-2-15-9-4(3)5(11)6(12)7(13)8(9)14/h1-2,5-8,11-14H/t5-,6+,7-,8+/m0/s1 |
| Smiles | C1=COC2=C(C1=O)[C@@H]([C@H]([C@@H]([C@H]2O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Malaccensis (Plant) Rel Props:Reference:ISBN:9788172360818