(E)-6-(2,5-dihydroxy-3-methylphenyl)-1-[(1R,2R)-2-[2-[(2S)-3,3-dimethyloxiran-2-yl]acetyl]-1,2-dimethylcyclopentyl]-4-methylhex-4-en-2-one
PubChem CID: 163185376
Connections displayed (default: 10).
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| Topological Polar Surface Area | 87.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 755.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (E)-6-(2,5-dihydroxy-3-methylphenyl)-1-[(1R,2R)-2-[2-[(2S)-3,3-dimethyloxiran-2-yl]acetyl]-1,2-dimethylcyclopentyl]-4-methylhex-4-en-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.9 |
| Molecular Formula | C27H38O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OITWJWWSAALUIJ-LGWZXDDASA-N |
| Fcsp3 | 0.6296296296296297 |
| Logs | -4.17 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.097 |
| Compound Name | (E)-6-(2,5-dihydroxy-3-methylphenyl)-1-[(1R,2R)-2-[2-[(2S)-3,3-dimethyloxiran-2-yl]acetyl]-1,2-dimethylcyclopentyl]-4-methylhex-4-en-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 442.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.272 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 442.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.184345200000002 |
| Inchi | InChI=1S/C27H38O5/c1-17(8-9-19-14-20(28)13-18(2)24(19)31)12-21(29)16-26(5)10-7-11-27(26,6)22(30)15-23-25(3,4)32-23/h8,13-14,23,28,31H,7,9-12,15-16H2,1-6H3/b17-8+/t23-,26+,27-/m0/s1 |
| Smiles | CC1=CC(=CC(=C1O)C/C=C(\C)/CC(=O)C[C@]2(CCC[C@@]2(C)C(=O)C[C@H]3C(O3)(C)C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Handelia Trichophylla (Plant) Rel Props:Source_db:cmaup_ingredients