(2S,3S,5Z,8S)-3-Chloro-2-[(E)-pent-2-en-4-ynyl]-8-[(E)-prop-1-enyl]-3,4,7,8-tetrahydro-2H-oxocine
PubChem CID: 15602162
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | (2S,3S,5Z,8S)-3-Chloro-2-[(E)-pent-2-en-4-ynyl]-8-[(E)-prop-1-enyl]-3,4,7,8-tetrahydro-2H-oxocine |
|---|---|
| Topological Polar Surface Area | 9.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 345.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S,3S,5Z,8S)-3-chloro-2-[(E)-pent-2-en-4-ynyl]-8-[(E)-prop-1-enyl]-3,4,7,8-tetrahydro-2H-oxocine |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C15H19ClO |
| Prediction Swissadme | 0.0 |
| Inchi Key | RYCMNZMJYZRUAM-WEJBGJPFSA-N |
| Fcsp3 | 0.4666666666666667 |
| Logs | -4.315 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.851 |
| Compound Name | (2S,3S,5Z,8S)-3-Chloro-2-[(E)-pent-2-en-4-ynyl]-8-[(E)-prop-1-enyl]-3,4,7,8-tetrahydro-2H-oxocine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 250.112 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.112 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 250.76 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -3.7734677999999997 |
| Inchi | InChI=1S/C15H19ClO/c1-3-5-6-12-15-14(16)11-8-7-10-13(17-15)9-4-2/h1,4-9,13-15H,10-12H2,2H3/b6-5+,8-7-,9-4+/t13-,14+,15+/m1/s1 |
| Smiles | C/C=C/[C@@H]1C/C=C\C[C@@H]([C@@H](O1)C/C=C/C#C)Cl |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cymbidium Aloifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Delphinium Dictyocarpum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Juniperus Serawschanica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ladeania Juncea (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Ligularia Atroviolacea (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Peucedanum Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Scutellaria Glabra (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Trifolium Pannonicum (Plant) Rel Props:Source_db:cmaup_ingredients