(5S,6S,7S,8R)-8-chloro-5,6,7-trihydroxy-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-4-one
PubChem CID: 10893068
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| Compound Synonyms | 626236-06-4, 8-chloro-2-(2-phenylethyl)-5,6,7-trihydroxy-5,6,7,8-tetrahydrochromone, (5S,6S,7S,8R)-8-Chloro-5,6,7-trihydroxy-2-phenylethyl-5,6,7,8-tetrahydro-4H-chromen-4-one, (5S,6S,7S,8R)-8-chloro-5,6,7-trihydroxy-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-4-one, (5S,6S,7S,8R)-8-Chloro-5,6,7-trihydroxy-2-phenethyl-5,6,7,8-tetrahydro-4H-chromen-4-one, CHEMBL5174209, HY-N8110, AKOS040758245, FS-7373, DA-69110, CS-0140156, E88771, (5s,6s,7s,8r)-8-chloro-2-(2-phenylethyl)-5,6,7-trihydroxy-5,6,7,8-tetrahydrochromone |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 535.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (5S,6S,7S,8R)-8-chloro-5,6,7-trihydroxy-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Molecular Formula | C17H17ClO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WCUYELNCMCEJQL-QXSJWSMHSA-N |
| Fcsp3 | 0.3529411764705882 |
| Logs | -3.063 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.97 |
| Compound Name | (5S,6S,7S,8R)-8-chloro-5,6,7-trihydroxy-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 336.076 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.076 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 336.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.416767156521739 |
| Inchi | InChI=1S/C17H17ClO5/c18-13-15(21)16(22)14(20)12-11(19)8-10(23-17(12)13)7-6-9-4-2-1-3-5-9/h1-5,8,13-16,20-22H,6-7H2/t13-,14+,15-,16+/m1/s1 |
| Smiles | C1=CC=C(C=C1)CCC2=CC(=O)C3=C(O2)[C@@H]([C@H]([C@H]([C@H]3O)O)O)Cl |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients