(1aS,4R,6R,6aR,7S,7aS)-4-hydroxy-7-(2-hydroxypropan-2-yl)-6,6a-dimethyl-1a,4,5,6,7,7a-hexahydronaphtho[2,3-b]oxiren-2-one
PubChem CID: 14164974
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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 | 467.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1aS,4R,6R,6aR,7S,7aS)-4-hydroxy-7-(2-hydroxypropan-2-yl)-6,6a-dimethyl-1a,4,5,6,7,7a-hexahydronaphtho[2,3-b]oxiren-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C15H22O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NFAIEEHBPOJNKN-IPRJDCTKSA-N |
| Fcsp3 | 0.8 |
| Logs | -1.754 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.469 |
| Compound Name | (1aS,4R,6R,6aR,7S,7aS)-4-hydroxy-7-(2-hydroxypropan-2-yl)-6,6a-dimethyl-1a,4,5,6,7,7a-hexahydronaphtho[2,3-b]oxiren-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 266.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 266.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 266.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0363894 |
| Inchi | InChI=1S/C15H22O4/c1-7-5-8(16)6-9-10(17)11-12(19-11)13(14(2,3)18)15(7,9)4/h6-8,11-13,16,18H,5H2,1-4H3/t7-,8-,11-,12-,13+,15+/m1/s1 |
| Smiles | C[C@@H]1C[C@H](C=C2[C@]1([C@@H]([C@H]3[C@@H](C2=O)O3)C(C)(C)O)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Humulus Scandens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Kopsia Albiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ribes Sanguineum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Stachys Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients