(1S,4aS,5S,8aS)-5-[2-[(2R)-2-methoxy-5-oxo-2H-furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
PubChem CID: 162973959
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| Topological Polar Surface Area | 72.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 651.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,4aS,5S,8aS)-5-[2-[(2R)-2-methoxy-5-oxo-2H-furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C21H30O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CCQUMGRREHBGFZ-VDBJYJQWSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -3.377 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.475 |
| Compound Name | (1S,4aS,5S,8aS)-5-[2-[(2R)-2-methoxy-5-oxo-2H-furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 362.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 362.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.0693892 |
| Inchi | InChI=1S/C21H30O5/c1-13-6-9-16-20(2,10-5-11-21(16,3)19(23)24)15(13)8-7-14-12-17(22)26-18(14)25-4/h12,15-16,18H,1,5-11H2,2-4H3,(H,23,24)/t15-,16-,18+,20-,21-/m0/s1 |
| Smiles | C[C@@]12CCC[C@]([C@H]1CCC(=C)[C@@H]2CCC3=CC(=O)O[C@H]3OC)(C)C(=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Plagiogyria Dunnii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sophora Mollis (Plant) Rel Props:Source_db:cmaup_ingredients