(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-enoic acid
PubChem CID: 163030710
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| Topological Polar Surface Area | 104.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 666.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (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-enoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C22H34O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FZSGZQGDNASVKA-AZIXGJCSSA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -3.255 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.065 |
| Compound Name | (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-enoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 394.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 394.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.610149600000002 |
| Inchi | InChI=1S/C22H34O6/c1-14(10-20(26)27)8-9-21(3)17(13-28-15(2)24)11-19(25)22(4)16(12-23)6-5-7-18(21)22/h6,10,17-19,23,25H,5,7-9,11-13H2,1-4H3,(H,26,27)/b14-10+/t17-,18+,19-,21-,22-/m0/s1 |
| Smiles | C/C(=C\C(=O)O)/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