(2R)-2-[[(1R,3R)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]methyl]but-3-en-1-ol
PubChem CID: 162904035
Connections displayed (default: 10).
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| Topological Polar Surface Area | 20.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 270.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2R)-2-[[(1R,3R)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]methyl]but-3-en-1-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C14H23BrO |
| Prediction Swissadme | 1.0 |
| Inchi Key | VQSHKSXULJHOSN-YNEHKIRRSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -0.905 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.886 |
| Compound Name | (2R)-2-[[(1R,3R)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]methyl]but-3-en-1-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 286.093 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.093 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 287.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7067942 |
| Inchi | InChI=1S/C14H23BrO/c1-5-11(9-16)8-12-10(2)6-7-13(15)14(12,3)4/h5,11-13,16H,1-2,6-9H2,3-4H3/t11-,12+,13+/m0/s1 |
| Smiles | CC1([C@@H](CCC(=C)[C@H]1C[C@@H](CO)C=C)Br)C |
| 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