[(E,6R)-6-hydroxy-3-methyl-6-[(2S)-2-methyl-6-(4-methylpent-3-enyl)-7-oxo-3,4-dihydrooxepin-2-yl]hex-2-enyl] acetate
PubChem CID: 162995282
Connections displayed (default: 10).
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| Topological Polar Surface Area | 72.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 610.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(E,6R)-6-hydroxy-3-methyl-6-[(2S)-2-methyl-6-(4-methylpent-3-enyl)-7-oxo-3,4-dihydrooxepin-2-yl]hex-2-enyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C22H34O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HEHIVTKZZNEECQ-BAFDNMDASA-N |
| Fcsp3 | 0.6363636363636364 |
| Logs | -3.474 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.147 |
| Compound Name | [(E,6R)-6-hydroxy-3-methyl-6-[(2S)-2-methyl-6-(4-methylpent-3-enyl)-7-oxo-3,4-dihydrooxepin-2-yl]hex-2-enyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 378.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 378.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.386955800000001 |
| Inchi | InChI=1S/C22H34O5/c1-16(2)8-6-9-19-10-7-14-22(5,27-21(19)25)20(24)12-11-17(3)13-15-26-18(4)23/h8,10,13,20,24H,6-7,9,11-12,14-15H2,1-5H3/b17-13+/t20-,22+/m1/s1 |
| Smiles | CC(=CCCC1=CCC[C@@](OC1=O)(C)[C@@H](CC/C(=C/COC(=O)C)/C)O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Abutilon Theophrasti (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Audouinia Tentaculata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Gymnema Sylvestre (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Hedychium Villosum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Nepenthes Thorelii (Plant) Rel Props:Source_db:cmaup_ingredients