(1S,3S,5E,6R,7S,9R)-5-(1-bromopropylidene)-9-[(Z,1S)-1-chloropent-2-en-4-ynyl]-4,8-dioxatricyclo[4.2.1.03,7]nonane
PubChem CID: 162889605
Connections displayed (default: 10).
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| Topological Polar Surface Area | 18.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 490.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,3S,5E,6R,7S,9R)-5-(1-bromopropylidene)-9-[(Z,1S)-1-chloropent-2-en-4-ynyl]-4,8-dioxatricyclo[4.2.1.03,7]nonane |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C15H16BrClO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AYFFHUILZXJDLN-ALMUKOJGSA-N |
| Fcsp3 | 0.6 |
| Logs | -4.426 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.863 |
| Compound Name | (1S,3S,5E,6R,7S,9R)-5-(1-bromopropylidene)-9-[(Z,1S)-1-chloropent-2-en-4-ynyl]-4,8-dioxatricyclo[4.2.1.03,7]nonane |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 342.002 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.002 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 343.64 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.9146176 |
| Inchi | InChI=1S/C15H16BrClO2/c1-3-5-6-9(17)12-10-7-11-15(18-10)13(12)14(19-11)8(16)4-2/h1,5-6,9-13,15H,4,7H2,2H3/b6-5-,14-8+/t9-,10-,11-,12-,13-,15+/m0/s1 |
| Smiles | CC/C(=C\1/[C@@H]2[C@H]([C@@H]3C[C@@H]([C@H]2O3)O1)[C@H](/C=C\C#C)Cl)/Br |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 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