(2R)-2-[(1aR,3aS,4R,7S,7aR,7bS)-7a-hydroxy-1a,4-dimethyl-2,3,3a,4,5,6,7,7b-octahydronaphtho[1,2-b]oxiren-7-yl]propanoic acid
PubChem CID: 21575630
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| Topological Polar Surface Area | 70.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 409.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2R)-2-[(1aR,3aS,4R,7S,7aR,7bS)-7a-hydroxy-1a,4-dimethyl-2,3,3a,4,5,6,7,7b-octahydronaphtho[1,2-b]oxiren-7-yl]propanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C15H24O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CRCUBNUJDVESDW-NNWCWBAJSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -3.441 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.27 |
| Compound Name | (2R)-2-[(1aR,3aS,4R,7S,7aR,7bS)-7a-hydroxy-1a,4-dimethyl-2,3,3a,4,5,6,7,7b-octahydronaphtho[1,2-b]oxiren-7-yl]propanoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 268.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 268.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 268.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3248389999999994 |
| Inchi | InChI=1S/C15H24O4/c1-8-4-5-11(9(2)12(16)17)15(18)10(8)6-7-14(3)13(15)19-14/h8-11,13,18H,4-7H2,1-3H3,(H,16,17)/t8-,9-,10+,11+,13-,14-,15-/m1/s1 |
| Smiles | C[C@@H]1CC[C@H]([C@@]2([C@H]1CC[C@@]3([C@H]2O3)C)O)[C@@H](C)C(=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients