(3S)-5-[(1R,3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-1-en-3-ol
PubChem CID: 163015524
Connections displayed (default: 10).
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| Topological Polar Surface Area | 20.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 308.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3S)-5-[(1R,3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-1-en-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C15H25BrO |
| Prediction Swissadme | 1.0 |
| Inchi Key | DDROGZIGNULDJY-VNHYZAJKSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -4.5 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.06 |
| Compound Name | (3S)-5-[(1R,3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-1-en-3-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 300.109 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.109 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 301.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.995361599999999 |
| Inchi | InChI=1S/C15H25BrO/c1-6-15(5,17)10-9-12-11(2)7-8-13(16)14(12,3)4/h6,12-13,17H,1-2,7-10H2,3-5H3/t12-,13+,15-/m1/s1 |
| Smiles | CC1([C@H](CCC(=C)[C@H]1CC[C@@](C)(C=C)O)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