(4R)-4-[2-[(4S,4aS,8aS)-4-hydroxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-4-hydroxyoxolan-2-one
PubChem CID: 102427310
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| Topological Polar Surface Area | 83.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 634.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4R)-4-[2-[(4S,4aS,8aS)-4-hydroxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-4-hydroxyoxolan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C20H30O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FCPONUSIIXWZOQ-PIKOESSRSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.781 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.782 |
| Compound Name | (4R)-4-[2-[(4S,4aS,8aS)-4-hydroxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-4-hydroxyoxolan-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 350.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 350.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3961210000000004 |
| Inchi | InChI=1S/C20H30O5/c1-12-13(6-9-20(24)10-14(21)25-11-20)19(4)8-5-7-18(2,3)17(19)16(23)15(12)22/h16-17,23-24H,5-11H2,1-4H3/t16-,17+,19-,20-/m1/s1 |
| Smiles | CC1=C([C@]2(CCCC([C@@H]2[C@@H](C1=O)O)(C)C)C)CC[C@]3(CC(=O)OC3)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Leonurus Persicus (Plant) Rel Props:Source_db:cmaup_ingredients