(3S,4R,6S,7S,11S,12R)-7,11-dibromo-6-chloro-7,10,10-trimethyl-2-oxadispiro[2.0.54.43]tridecan-12-ol
PubChem CID: 14563837
Connections displayed (default: 10).
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| Topological Polar Surface Area | 32.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 432.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3S,4R,6S,7S,11S,12R)-7,11-dibromo-6-chloro-7,10,10-trimethyl-2-oxadispiro[2.0.54.43]tridecan-12-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C15H23Br2ClO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IMECRWKPGFVLJE-JIGBKUHMSA-N |
| Fcsp3 | 1.0 |
| Logs | -1.17 |
| Rotatable Bond Count | 0.0 |
| Logd | -0.1 |
| Compound Name | (3S,4R,6S,7S,11S,12R)-7,11-dibromo-6-chloro-7,10,10-trimethyl-2-oxadispiro[2.0.54.43]tridecan-12-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 429.973 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 427.975 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 430.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.9604696 |
| Inchi | InChI=1S/C15H23Br2ClO2/c1-12(2)11(16)9(19)6-15(8-20-15)14(12)5-4-13(3,17)10(18)7-14/h9-11,19H,4-8H2,1-3H3/t9-,10+,11-,13+,14-,15-/m1/s1 |
| Smiles | C[C@@]1(CC[C@]2(C[C@@H]1Cl)[C@@]3(C[C@H]([C@H](C2(C)C)Br)O)CO3)Br |
| Nring | 4.0 |
| 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