(3S,6R)-6-bromo-6-[(2S,5S)-5-bromo-2,6,6-trimethyloxan-2-yl]-3-methylhex-1-en-3-ol
PubChem CID: 163082065
Connections displayed (default: 10).
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| Topological Polar Surface Area | 29.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 332.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3S,6R)-6-bromo-6-[(2S,5S)-5-bromo-2,6,6-trimethyloxan-2-yl]-3-methylhex-1-en-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C15H26Br2O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HETKQJWBRYLJQV-MXYBEHONSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.177 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.552 |
| Compound Name | (3S,6R)-6-bromo-6-[(2S,5S)-5-bromo-2,6,6-trimethyloxan-2-yl]-3-methylhex-1-en-3-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 398.028 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.03 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 398.17 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.492409799999999 |
| Inchi | InChI=1S/C15H26Br2O2/c1-6-14(4,18)9-7-12(17)15(5)10-8-11(16)13(2,3)19-15/h6,11-12,18H,1,7-10H2,2-5H3/t11-,12+,14+,15-/m0/s1 |
| Smiles | C[C@]1(CC[C@@H](C(O1)(C)C)Br)[C@@H](CC[C@@](C)(C=C)O)Br |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 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