(2R)-2-[(E,1R)-1,6-dihydroxy-4-methylhex-4-enyl]-2-methyl-6-(4-methylpent-3-enyl)-3,4-dihydrooxepin-7-one
PubChem CID: 162874021
Connections displayed (default: 10).
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 512.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R)-2-[(E,1R)-1,6-dihydroxy-4-methylhex-4-enyl]-2-methyl-6-(4-methylpent-3-enyl)-3,4-dihydrooxepin-7-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C20H32O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NSHPGTBWUZPWGW-TYQNEONJSA-N |
| Fcsp3 | 0.65 |
| Logs | -4.226 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.014 |
| Compound Name | (2R)-2-[(E,1R)-1,6-dihydroxy-4-methylhex-4-enyl]-2-methyl-6-(4-methylpent-3-enyl)-3,4-dihydrooxepin-7-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 336.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 336.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.8992264000000003 |
| Inchi | InChI=1S/C20H32O4/c1-15(2)7-5-8-17-9-6-13-20(4,24-19(17)23)18(22)11-10-16(3)12-14-21/h7,9,12,18,21-22H,5-6,8,10-11,13-14H2,1-4H3/b16-12+/t18-,20-/m1/s1 |
| Smiles | CC(=CCCC1=CCC[C@](OC1=O)(C)[C@@H](CC/C(=C/CO)/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