(1S,2S,3R,4S)-3-[2-[(1R,3R,4S)-3-bromo-4-hydroxy-4-methylcyclohexyl]prop-2-enyl]-1-methyl-4-prop-1-en-2-ylcyclohexane-1,2-diol
PubChem CID: 10949410
Connections displayed (default: 10).
Loading graph...
| Prediction Swissadme | 1.0 |
|---|---|
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Inchi Key | MKFNGLHIEAHRCD-PHJNVHRLSA-N |
| Fcsp3 | 0.8 |
| Rotatable Bond Count | 4.0 |
| Heavy Atom Count | 24.0 |
| Compound Name | (1S,2S,3R,4S)-3-[2-[(1R,3R,4S)-3-bromo-4-hydroxy-4-methylcyclohexyl]prop-2-enyl]-1-methyl-4-prop-1-en-2-ylcyclohexane-1,2-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 400.161 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.161 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 505.0 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 401.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,2S,3R,4S)-3-[2-[(1R,3R,4S)-3-bromo-4-hydroxy-4-methylcyclohexyl]prop-2-enyl]-1-methyl-4-prop-1-en-2-ylcyclohexane-1,2-diol |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -4.647586999999999 |
| Inchi | InChI=1S/C20H33BrO3/c1-12(2)15-7-9-20(5,24)18(22)16(15)10-13(3)14-6-8-19(4,23)17(21)11-14/h14-18,22-24H,1,3,6-11H2,2,4-5H3/t14-,15-,16-,17-,18+,19+,20+/m1/s1 |
| Smiles | CC(=C)[C@H]1CC[C@]([C@H]([C@@H]1CC(=C)[C@@H]2CC[C@]([C@@H](C2)Br)(C)O)O)(C)O |
| Xlogp | 4.1 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C20H33BrO3 |
- 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