(4S,5R,7S,8S,9S)-7,8-dihydroxydihyronepetalactone
PubChem CID: 46211040
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| Compound Synonyms | CHEMBL1099263, (4S,5R,7S,8S,9S)-7,8-dihydroxydihyronepetalactone |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | PEZCHMXCLXLNIE-HPFNVAMJSA-N |
| Fcsp3 | 0.9 |
| Rotatable Bond Count | 0.0 |
| Heavy Atom Count | 14.0 |
| Compound Name | (4S,5R,7S,8S,9S)-7,8-dihydroxydihyronepetalactone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 200.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 200.105 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 265.0 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 200.23 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (4S,4aR,6S,7S,7aS)-6,7-dihydroxy-4,7-dimethyl-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-1-one |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -1.0751507999999999 |
| Inchi | InChI=1S/C10H16O4/c1-5-4-14-9(12)8-6(5)3-7(11)10(8,2)13/h5-8,11,13H,3-4H2,1-2H3/t5-,6-,7+,8-,10-/m1/s1 |
| Smiles | C[C@@H]1COC(=O)[C@H]2[C@@H]1C[C@@H]([C@@]2(C)O)O |
| Xlogp | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C10H16O4 |
- 1. Outgoing r'ship
FOUND_INto/from Valeriana Jatamansi (Plant) Rel Props:Source_db:cmaup_ingredients