(1R,2R,6R,7S,8S)-8-bromo-4,4,7-trimethyl-2-propan-2-yl-10-oxatricyclo[4.3.1.01,6]decan-7-ol
PubChem CID: 21632593
Connections displayed (default: 10).
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| Topological Polar Surface Area | 32.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 394.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,2R,6R,7S,8S)-8-bromo-4,4,7-trimethyl-2-propan-2-yl-10-oxatricyclo[4.3.1.01,6]decan-7-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C15H25BrO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HKFUCLWAUPZOKZ-OBRUSBNWSA-N |
| Fcsp3 | 1.0 |
| Logs | -4.613 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.713 |
| Compound Name | (1R,2R,6R,7S,8S)-8-bromo-4,4,7-trimethyl-2-propan-2-yl-10-oxatricyclo[4.3.1.01,6]decan-7-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 316.104 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.104 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 317.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8893554000000004 |
| Inchi | InChI=1S/C15H25BrO2/c1-9(2)10-6-12(3,4)8-15-13(5,17)11(16)7-14(10,15)18-15/h9-11,17H,6-8H2,1-5H3/t10-,11+,13-,14-,15-/m1/s1 |
| Smiles | CC(C)[C@H]1CC(C[C@@]23[C@@]1(O2)C[C@@H]([C@@]3(C)O)Br)(C)C |
| Nring | 3.0 |
| 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