(3S)-5-[(1S,3S,5S)-3,5-dibromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-1-en-3-ol
PubChem CID: 163083918
Connections displayed (default: 10).
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| Topological Polar Surface Area | 20.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 337.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3S)-5-[(1S,3S,5S)-3,5-dibromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-1-en-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C15H24Br2O |
| Prediction Swissadme | 1.0 |
| Inchi Key | DKTCDYQKNAKCBB-UKTARXLSSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -4.863 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.01 |
| Compound Name | (3S)-5-[(1S,3S,5S)-3,5-dibromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-1-en-3-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 380.017 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.019 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 380.16 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.692416799999999 |
| Inchi | InChI=1S/C15H24Br2O/c1-6-15(5,18)8-7-11-10(2)12(16)9-13(17)14(11,3)4/h6,11-13,18H,1-2,7-9H2,3-5H3/t11-,12+,13+,15-/m1/s1 |
| Smiles | CC1([C@H](C[C@@H](C(=C)[C@H]1CC[C@@](C)(C=C)O)Br)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