[(1R,2R,4S,4aR,8aR)-5-formyl-4-hydroxy-1-[(3S)-5-hydroxy-3-methylpentyl]-1,4a-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl acetate
PubChem CID: 163030364
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| Topological Polar Surface Area | 83.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 571.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,2R,4S,4aR,8aR)-5-formyl-4-hydroxy-1-[(3S)-5-hydroxy-3-methylpentyl]-1,4a-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.6 |
| Molecular Formula | C22H36O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OVCJZEVZGJBBFY-VLUICMSQSA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -3.954 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.772 |
| Compound Name | [(1R,2R,4S,4aR,8aR)-5-formyl-4-hydroxy-1-[(3S)-5-hydroxy-3-methylpentyl]-1,4a-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 380.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 380.256 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 380.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8480550000000004 |
| Inchi | InChI=1S/C22H36O5/c1-15(9-11-23)8-10-21(3)18(14-27-16(2)25)12-20(26)22(4)17(13-24)6-5-7-19(21)22/h6,13,15,18-20,23,26H,5,7-12,14H2,1-4H3/t15-,18-,19+,20-,21-,22-/m0/s1 |
| Smiles | C[C@@H](CC[C@@]1([C@H]2CCC=C([C@@]2([C@H](C[C@H]1COC(=O)C)O)C)C=O)C)CCO |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Commiphora Myrrha (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:cmaup_ingredients