4-[2-[(1S,2R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethyl]-2H-furan-5-one
PubChem CID: 44575263
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| Compound Synonyms | CHEMBL503352 |
|---|---|
| Prediction Swissadme | 1.0 |
| Topological Polar Surface Area | 79.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | YQZCSRAURNLCEK-WZLKLWACSA-N |
| Fcsp3 | 0.85 |
| Rotatable Bond Count | 4.0 |
| Heavy Atom Count | 25.0 |
| Compound Name | 4-[2-[(1S,2R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethyl]-2H-furan-5-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 350.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.209 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 601.0 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 350.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 4-[2-[(1S,2R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethyl]-2H-furan-5-one |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -3.260821 |
| Inchi | InChI=1S/C20H30O5/c1-18-8-6-16(22)19(2,11-21)14(18)5-9-20(12-25-20)15(18)4-3-13-7-10-24-17(13)23/h7,14-16,21-22H,3-6,8-12H2,1-2H3/t14-,15-,16+,18+,19-,20-/m0/s1 |
| Smiles | C[C@@]12CC[C@H]([C@@]([C@H]1CC[C@@]3([C@H]2CCC4=CCOC4=O)CO3)(C)CO)O |
| Xlogp | 2.4 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C20H30O5 |
- 1. Outgoing r'ship
FOUND_INto/from Andrographis Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients