methyl (E)-5-[(1R,2R,4S,4aR,8aR)-2-(acetyloxymethyl)-4-hydroxy-5-(hydroxymethyl)-1,4a-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate
PubChem CID: 163059794
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| Topological Polar Surface Area | 93.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 681.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (E)-5-[(1R,2R,4S,4aR,8aR)-2-(acetyloxymethyl)-4-hydroxy-5-(hydroxymethyl)-1,4a-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C23H36O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YWUFHKLHQDKGKV-IDCLDMOESA-N |
| Fcsp3 | 0.7391304347826086 |
| Logs | -3.511 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.254 |
| Compound Name | methyl (E)-5-[(1R,2R,4S,4aR,8aR)-2-(acetyloxymethyl)-4-hydroxy-5-(hydroxymethyl)-1,4a-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 408.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 408.251 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 408.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.839017000000001 |
| Inchi | InChI=1S/C23H36O6/c1-15(11-21(27)28-5)9-10-22(3)18(14-29-16(2)25)12-20(26)23(4)17(13-24)7-6-8-19(22)23/h7,11,18-20,24,26H,6,8-10,12-14H2,1-5H3/b15-11+/t18-,19+,20-,22-,23-/m0/s1 |
| Smiles | C/C(=C\C(=O)OC)/CC[C@@]1([C@H]2CCC=C([C@@]2([C@H](C[C@H]1COC(=O)C)O)C)CO)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 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