[(E)-5-[(2S,3R)-3-hydroxy-3-methyl-6-(4-methylpent-3-enyl)-7-oxo-2,4-dihydrooxepin-2-yl]-3-methylpent-2-enyl] acetate
PubChem CID: 163035402
Connections displayed (default: 10).
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| Topological Polar Surface Area | 72.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 596.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(E)-5-[(2S,3R)-3-hydroxy-3-methyl-6-(4-methylpent-3-enyl)-7-oxo-2,4-dihydrooxepin-2-yl]-3-methylpent-2-enyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C21H32O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CZYBEMYHXJMNRC-ZHJOWBGWSA-N |
| Fcsp3 | 0.6190476190476191 |
| Logs | -4.635 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.465 |
| Compound Name | [(E)-5-[(2S,3R)-3-hydroxy-3-methyl-6-(4-methylpent-3-enyl)-7-oxo-2,4-dihydrooxepin-2-yl]-3-methylpent-2-enyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 364.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 364.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.1454884000000005 |
| Inchi | InChI=1S/C21H32O5/c1-15(2)7-6-8-18-11-13-21(5,24)19(26-20(18)23)10-9-16(3)12-14-25-17(4)22/h7,11-12,19,24H,6,8-10,13-14H2,1-5H3/b16-12+/t19-,21+/m0/s1 |
| Smiles | CC(=CCCC1=CC[C@@]([C@@H](OC1=O)CC/C(=C/COC(=O)C)/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 Gardenia Thailandica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Gymnema Sylvestre (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Hedychium Villosum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Nepenthes Thorelii (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Ranunculus Sardous (Plant) Rel Props:Source_db:cmaup_ingredients