[(E)-5-[(1R,4aR,7S,8aR)-7-acetyloxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate
PubChem CID: 14262688
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| Topological Polar Surface Area | 52.6 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 658.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(E)-5-[(1R,4aR,7S,8aR)-7-acetyloxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 5.5 |
| Molecular Formula | C24H38O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YHWGGOVTUYUUOG-XZXWLPLMSA-N |
| Fcsp3 | 0.75 |
| Logs | -5.393 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.595 |
| Compound Name | [(E)-5-[(1R,4aR,7S,8aR)-7-acetyloxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 390.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.277 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 390.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.173296800000001 |
| Inchi | InChI=1S/C24H38O4/c1-16(12-13-27-18(3)25)8-10-21-17(2)9-11-22-23(5,6)14-20(28-19(4)26)15-24(21,22)7/h9,12,20-22H,8,10-11,13-15H2,1-7H3/b16-12+/t20-,21+,22+,24-/m0/s1 |
| Smiles | CC1=CC[C@H]2[C@]([C@@H]1CC/C(=C/COC(=O)C)/C)(C[C@H](CC2(C)C)OC(=O)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Betula Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Impatiens Balsamina (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Iris Unguicularis (Plant) Rel Props:Source_db:cmaup_ingredients