(3R,4S,6S,9S)-4,9-dibromo-10-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undecan-3-ol
PubChem CID: 56928096
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| Compound Synonyms | Obtusol, Spiro(5.5)undecan-3-ol, 2,9-dibromo-8-chloro-1,1,9-trimethyl-5-methylene-, (2S,3R,6S,8S,9S)-, C17121 |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 398.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3R,4S,6S,9S)-4,9-dibromo-10-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undecan-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Molecular Formula | C15H23Br2ClO |
| Prediction Swissadme | 0.0 |
| Inchi Key | JPQFUHCOKXIWBB-SUWDNJBVSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -5.365 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.027 |
| Compound Name | (3R,4S,6S,9S)-4,9-dibromo-10-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undecan-3-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 413.978 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 411.98 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 414.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.3715758000000005 |
| Inchi | InChI=1S/C15H23Br2ClO/c1-9-7-10(19)12(16)13(2,3)15(9)6-5-14(4,17)11(18)8-15/h10-12,19H,1,5-8H2,2-4H3/t10-,11?,12-,14+,15+/m1/s1 |
| Smiles | C[C@@]1(CC[C@]2(CC1Cl)C(=C)C[C@H]([C@H](C2(C)C)Br)O)Br |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Plumeria Obtusa (Plant) Rel Props:Source_db:cmaup_ingredients