4,6-O-Benzylidene-D-glucose
PubChem CID: 147362
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| Compound Synonyms | 4,6-O-Benzylidene-D-glucose, 30688-66-5, D-Glucose, 4,6-O-(phenylmethylene)-, 4,6-O-(Phenylmethylene)-D-glucose, (2R,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propanal, MFCD00167506, 4,6-O-Benzylidenehexose, SCHEMBL595834, DTXSID80952932, AKOS015919073, BS-22276, PD017340, HY-115709, CS-0203858, G78021, A1-01507 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(C2CCCCC2)CC1 |
| Deep Smiles | O=C[C@@H][C@H][C@@H]OCOC[C@H]6O))))cccccc6)))))))))O))O |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Dioxanes |
| Scaffold Graph Node Level | C1CCC(C2OCCCO2)CC1 |
| Classyfire Subclass | 1,3-dioxanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 291.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2R,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propanal |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | -0.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H16O6 |
| Scaffold Graph Node Bond Level | c1ccc(C2OCCCO2)cc1 |
| Inchi Key | XTVRQMKOKFFGDZ-ZLUZDFLPSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 4,6-benzylidene-d-glucose |
| Esol Class | Very soluble |
| Functional Groups | CC=O, CO, cC(OC)OC |
| Compound Name | 4,6-O-Benzylidene-D-glucose |
| Exact Mass | 268.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 268.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 268.26 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C13H16O6/c14-6-9(15)11(17)12-10(16)7-18-13(19-12)8-4-2-1-3-5-8/h1-6,9-13,15-17H,7H2/t9-,10+,11+,12+,13?/m0/s1 |
| Smiles | C1[C@H]([C@@H](OC(O1)C2=CC=CC=C2)[C@@H]([C@H](C=O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Ficus Carica (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279