(4R,6S,9R,10S)-4-bromo-10-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undecan-9-ol
PubChem CID: 163088369
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 | 368.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4R,6S,9R,10S)-4-bromo-10-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undecan-9-ol |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C15H24BrClO |
| Prediction Swissadme | 0.0 |
| Inchi Key | GUFLNPTXIUFEGF-OSRDXIQISA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -5.415 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.978 |
| Compound Name | (4R,6S,9R,10S)-4-bromo-10-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undecan-9-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 334.07 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.07 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 335.71 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.5863206 |
| Inchi | InChI=1S/C15H24BrClO/c1-10-5-6-11(16)13(2,3)15(10)8-7-14(4,18)12(17)9-15/h11-12,18H,1,5-9H2,2-4H3/t11-,12+,14-,15+/m1/s1 |
| Smiles | C[C@]1(CC[C@]2(C[C@@H]1Cl)C(=C)CC[C@H](C2(C)C)Br)O |
| Nring | 2.0 |
| 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