(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
PubChem CID: 102288
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| Compound Synonyms | 2595-97-3, D-(+)-ALLOSE, (2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanal, aldehydo-D-allose, SV1ATP0KYY, (2R,3R,4R,5R)-2,3,4,5,6-Pentahydroxyhexanol, D-Allose, D-aAllose, AOS, All, b-D-Allose, D-allose (OK), D-Allose-UL-13C6, D-ALLOSE [MI], SCHEMBL36750, CHEBI:40822, GEO-04660, AKOS015924839, MA04055, MA46589, D-Allose-1,2,3,4,5,6-13C6, HY-128741, A1488, CS-0102532, NS00100728, T70678, Q423216, (3R,4R,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol, 9483D411-A534-4734-B1C0-5DBC089BF855, 41612-82-2 |
|---|---|
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 138.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanal |
| Prediction Hob | 1.0 |
| Xlogp | -2.9 |
| Molecular Formula | C6H12O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GZCGUPFRVQAUEE-BGPJRJDNSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | 0.129 |
| Rotatable Bond Count | 5.0 |
| Logd | -2.4 |
| Compound Name | (2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanal |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 180.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 180.063 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 180.16 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 1.2252328000000001 |
| Inchi | InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5-,6+/m0/s1 |
| Smiles | C([C@H]([C@H]([C@H]([C@H](C=O)O)O)O)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pogostemon Cablin (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sinopodophyllum Hexandrum (Plant) Rel Props:Source_db:cmaup_ingredients