methyl (3R)-5-[(1S,2S,4aR,8aR)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoate
PubChem CID: 102118407
Connections displayed (default: 10).
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 458.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (3R)-5-[(1S,2S,4aR,8aR)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoate |
| Prediction Hob | 1.0 |
| Xlogp | 5.6 |
| Molecular Formula | C21H38O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GOECIRGMYVJNBS-ZUKOONMSSA-N |
| Fcsp3 | 0.9523809523809524 |
| Logs | -5.057 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.845 |
| Compound Name | methyl (3R)-5-[(1S,2S,4aR,8aR)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 338.282 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.282 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 338.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.0393984000000005 |
| Inchi | InChI=1S/C21H38O3/c1-15(14-18(22)24-6)8-9-17-20(4)12-7-11-19(2,3)16(20)10-13-21(17,5)23/h15-17,23H,7-14H2,1-6H3/t15-,16-,17+,20-,21+/m1/s1 |
| Smiles | C[C@H](CC[C@H]1[C@@]2(CCCC([C@H]2CC[C@]1(C)O)(C)C)C)CC(=O)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actinidia Polygama (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Phyllanthus Niruri (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Uncaria Callophylla (Plant) Rel Props:Source_db:cmaup_ingredients