[(4aS,5R,8S,8aR)-8-hydroxy-5-methyl-8-propan-2-yl-4,4a,5,6,7,8a-hexahydro-3H-naphthalen-2-yl]methyl 2-phenylacetate
PubChem CID: 162951566
Connections displayed (default: 10).
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 518.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(4aS,5R,8S,8aR)-8-hydroxy-5-methyl-8-propan-2-yl-4,4a,5,6,7,8a-hexahydro-3H-naphthalen-2-yl]methyl 2-phenylacetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Molecular Formula | C23H32O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AXHPCMJFAOEIJI-NPWUYRIISA-N |
| Fcsp3 | 0.6086956521739131 |
| Logs | -4.72 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.435 |
| Compound Name | [(4aS,5R,8S,8aR)-8-hydroxy-5-methyl-8-propan-2-yl-4,4a,5,6,7,8a-hexahydro-3H-naphthalen-2-yl]methyl 2-phenylacetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 356.235 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.235 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 356.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.7357064307692305 |
| Inchi | InChI=1S/C23H32O3/c1-16(2)23(25)12-11-17(3)20-10-9-19(13-21(20)23)15-26-22(24)14-18-7-5-4-6-8-18/h4-8,13,16-17,20-21,25H,9-12,14-15H2,1-3H3/t17-,20+,21+,23+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]([C@@H]2[C@H]1CCC(=C2)COC(=O)CC3=CC=CC=C3)(C(C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chiloscyphus Rivularis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Conocarpus Erectus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Fabiana Imbricata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Lupinus Pilosus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Magnolia Fraseri (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Rubus Occidentalis (Plant) Rel Props:Source_db:cmaup_ingredients