methyl 2-[(2R,4aS,7R,8S,8aR)-7-acetyloxy-8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate
PubChem CID: 15699305
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| Compound Synonyms | CHEMBL464281 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 514.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl 2-[(2R,4aS,7R,8S,8aR)-7-acetyloxy-8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Is Pains | False |
| Molecular Formula | C18H28O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CHDDYPARQRCBSM-WGMGUUHVSA-N |
| Fcsp3 | 0.7777777777777778 |
| Rotatable Bond Count | 5.0 |
| Compound Name | methyl 2-[(2R,4aS,7R,8S,8aR)-7-acetyloxy-8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 324.194 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 324.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 324.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3483854000000006 |
| Inchi | InChI=1S/C18H28O5/c1-11(16(20)22-5)13-6-8-17(3)9-7-15(23-12(2)19)18(4,21)14(17)10-13/h13-15,21H,1,6-10H2,2-5H3/t13-,14-,15-,17+,18+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1CC[C@@]2(CC[C@H](C[C@H]2[C@]1(C)O)C(=C)C(=O)OC)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tithonia Diversifolia (Plant) Rel Props:Source_db:cmaup_ingredients