(1R,2R,4R)-4-bromo-2-[2-[(2S,3R,6S)-3-bromo-6-[(1S)-2-chloro-1-hydroxyethyl]-2,6-dimethyloxan-2-yl]ethyl]-1,3,3-trimethylcyclohexan-1-ol
PubChem CID: 23425507
Connections displayed (default: 10).
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| Topological Polar Surface Area | 49.7 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 505.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,2R,4R)-4-bromo-2-[2-[(2S,3R,6S)-3-bromo-6-[(1S)-2-chloro-1-hydroxyethyl]-2,6-dimethyloxan-2-yl]ethyl]-1,3,3-trimethylcyclohexan-1-ol |
| Prediction Hob | 1.0 |
| Xlogp | 4.9 |
| Molecular Formula | C20H35Br2ClO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LSOZDDIWYCQPCC-FQJWRULHSA-N |
| Fcsp3 | 1.0 |
| Logs | -4.786 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.249 |
| Compound Name | (1R,2R,4R)-4-bromo-2-[2-[(2S,3R,6S)-3-bromo-6-[(1S)-2-chloro-1-hydroxyethyl]-2,6-dimethyloxan-2-yl]ethyl]-1,3,3-trimethylcyclohexan-1-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 518.062 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 516.064 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 518.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.819599600000001 |
| Inchi | InChI=1S/C20H35Br2ClO3/c1-17(2)13(18(3,25)9-7-14(17)21)6-10-19(4)15(22)8-11-20(5,26-19)16(24)12-23/h13-16,24-25H,6-12H2,1-5H3/t13-,14-,15-,16-,18-,19+,20+/m1/s1 |
| Smiles | C[C@]1(CC[C@H](C([C@H]1CC[C@]2([C@@H](CC[C@@](O2)(C)[C@@H](CCl)O)Br)C)(C)C)Br)O |
| Nring | 2.0 |
| 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