Almadioxide
PubChem CID: 14191353
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| Compound Synonyms | Almadioxide, (1R,3S,4S,6R,8S,10S,12R)-3-bromo-4-chloro-4,12,13,13-tetramethyl-7,11-dioxatetracyclo[6.4.1.01,6.010,12]tridecane, (1R,3S,4S,6R,8S,10S,12R)-3-bromo-4-chloro-4,12,13,13-tetramethyl-7,11-dioxatetracyclo(6.4.1.01,6.010,12)tridecane, (3S,4S,10S,12R)-3-bromo-4-chloro-4,12,13,13-tetramethyl-7,11-dioxatetracyclo(6.4.1.01,6.010,12)tridecane, (3S,4S,10S,12R)-3-bromo-4-chloro-4,12,13,13-tetramethyl-7,11-dioxatetracyclo[6.4.1.01,6.010,12]tridecane, CHEBI:206624, 119765-94-5 |
|---|---|
| Topological Polar Surface Area | 21.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 455.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,3S,4S,6R,8S,10S,12R)-3-bromo-4-chloro-4,12,13,13-tetramethyl-7,11-dioxatetracyclo[6.4.1.01,6.010,12]tridecane |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Is Pains | False |
| Molecular Formula | C15H22BrClO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FRPLQWPAMFUPFL-UENJMYAUSA-N |
| Fcsp3 | 1.0 |
| Rotatable Bond Count | 0.0 |
| Compound Name | Almadioxide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 348.049 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 348.049 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 349.69 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.2257152 |
| Inchi | InChI=1S/C15H22BrClO2/c1-12(2)9-5-10-14(4,19-10)15(12)6-8(16)13(3,17)7-11(15)18-9/h8-11H,5-7H2,1-4H3/t8-,9-,10-,11+,13-,14-,15-/m0/s1 |
| Smiles | C[C@@]1(C[C@@H]2[C@]3(C[C@@H]1Br)[C@@]4([C@@H](O4)C[C@@H](C3(C)C)O2)C)Cl |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Inula Nervosa (Plant) Rel Props:Source_db:cmaup_ingredients