[(3aR,4S,7aR)-5-[(2S)-5-acetyloxypentan-2-yl]-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] (3R)-3-methylpentanoate
PubChem CID: 162661181
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| Compound Synonyms | CHEMBL4763752 |
|---|---|
| Topological Polar Surface Area | 78.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 691.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(3aR,4S,7aR)-5-[(2S)-5-acetyloxypentan-2-yl]-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] (3R)-3-methylpentanoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Molecular Formula | C23H34O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VARCUXZWTHLZBR-RZWBUUGASA-N |
| Fcsp3 | 0.6956521739130435 |
| Logs | -4.294 |
| Rotatable Bond Count | 11.0 |
| Logd | 4.674 |
| Compound Name | [(3aR,4S,7aR)-5-[(2S)-5-acetyloxypentan-2-yl]-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] (3R)-3-methylpentanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 406.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 406.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9591178000000014 |
| Inchi | InChI=1S/C23H34O6/c1-7-13(2)11-19(25)29-22-20(14(3)9-8-10-27-17(6)24)15(4)12-18-21(22)16(5)23(26)28-18/h13-14,18,21-22H,5,7-12H2,1-4,6H3/t13-,14+,18-,21-,22-/m1/s1 |
| Smiles | CC[C@@H](C)CC(=O)O[C@H]1[C@H]2[C@@H](CC(=C1[C@@H](C)CCCOC(=O)C)C)OC(=O)C2=C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Inula Japonica (Plant) Rel Props:Source_db:cmaup_ingredients