(3S,4R,6S,9R,10R)-4,9-dibromo-10-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undecan-3-ol
PubChem CID: 14108770
Connections displayed (default: 10).
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| 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 | 5.0 |
| Iupac Name | (3S,4R,6S,9R,10R)-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-OEMOEHNSSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -5.357 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.423 |
| Compound Name | (3S,4R,6S,9R,10R)-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-/m0/s1 |
| Smiles | C[C@]1(CC[C@]2(C[C@H]1Cl)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 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