(1R,6S,8R,11R)-8-bromo-4,11,12,12-tetramethyl-7-oxatricyclo[6.3.1.01,6]dodeca-3,9-dien-11-ol
PubChem CID: 163002840
Connections displayed (default: 10).
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| Topological Polar Surface Area | 29.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 467.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,6S,8R,11R)-8-bromo-4,11,12,12-tetramethyl-7-oxatricyclo[6.3.1.01,6]dodeca-3,9-dien-11-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C15H21BrO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WXHGXHLQFJCZPI-ATGSNQNLSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -4.694 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.802 |
| Compound Name | (1R,6S,8R,11R)-8-bromo-4,11,12,12-tetramethyl-7-oxatricyclo[6.3.1.01,6]dodeca-3,9-dien-11-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 312.072 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.072 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 313.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.533457 |
| Inchi | InChI=1S/C15H21BrO2/c1-10-5-6-14-11(9-10)18-15(16,12(14,2)3)8-7-13(14,4)17/h5,7-8,11,17H,6,9H2,1-4H3/t11-,13+,14-,15-/m0/s1 |
| Smiles | CC1=CC[C@]23[C@H](C1)O[C@](C2(C)C)(C=C[C@@]3(C)O)Br |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Scandens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eleutherococcus Giraldii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Isodon Flexicaulis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Lespedeza Davidii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Saponaria Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Solanum Aethiopicum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Tectona Grandis (Plant) Rel Props:Source_db:cmaup_ingredients