(1S,3R,5S,7S,8S)-10-bromo-7,11,11-trimethyl-3-prop-1-en-2-yl-4,6-dioxatricyclo[5.4.0.01,5]undec-9-en-8-ol
PubChem CID: 23425344
Connections displayed (default: 10).
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| Topological Polar Surface Area | 38.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 484.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,3R,5S,7S,8S)-10-bromo-7,11,11-trimethyl-3-prop-1-en-2-yl-4,6-dioxatricyclo[5.4.0.01,5]undec-9-en-8-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C15H21BrO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IFFQWLSMTXKDRZ-ONAWRNRTSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -4.833 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.184 |
| Compound Name | (1S,3R,5S,7S,8S)-10-bromo-7,11,11-trimethyl-3-prop-1-en-2-yl-4,6-dioxatricyclo[5.4.0.01,5]undec-9-en-8-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 328.067 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.067 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 329.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6989508000000004 |
| Inchi | InChI=1S/C15H21BrO3/c1-8(2)9-7-15-12(18-9)19-14(15,5)11(17)6-10(16)13(15,3)4/h6,9,11-12,17H,1,7H2,2-5H3/t9-,11+,12+,14-,15+/m1/s1 |
| Smiles | CC(=C)[C@H]1C[C@@]23[C@@H](O1)O[C@@]2([C@H](C=C(C3(C)C)Br)O)C |
| 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