methyl (1R,4aR,5S,8aR)-5-[(3S)-3-hydroxy-3-methylpent-4-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
PubChem CID: 162950880
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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 | 525.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (1R,4aR,5S,8aR)-5-[(3S)-3-hydroxy-3-methylpent-4-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Molecular Formula | C21H34O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BVQWLNLTCUTXBO-MIGBRYPXSA-N |
| Fcsp3 | 0.7619047619047619 |
| Logs | -5.4 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.963 |
| Compound Name | methyl (1R,4aR,5S,8aR)-5-[(3S)-3-hydroxy-3-methylpent-4-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 334.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.251 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 334.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.3907 |
| Inchi | InChI=1S/C21H34O3/c1-7-19(3,23)14-11-16-15(2)9-10-17-20(16,4)12-8-13-21(17,5)18(22)24-6/h7,16-17,23H,1-2,8-14H2,3-6H3/t16-,17+,19+,20+,21+/m0/s1 |
| Smiles | C[C@]12CCC[C@@]([C@@H]1CCC(=C)[C@@H]2CC[C@@](C)(C=C)O)(C)C(=O)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actinidia Deliciosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lepidium Apetalum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Momordica Dioica (Plant) Rel Props:Source_db:cmaup_ingredients