(1aR,2R,2aR,5R,5aR,7aS)-5-bromo-1,1,2a,5a-tetramethyl-1a,2,3,4,5,6,7,7a-octahydrocyclopropa[f]azulen-2-ol
PubChem CID: 14434742
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| Topological Polar Surface Area | 20.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 353.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1aR,2R,2aR,5R,5aR,7aS)-5-bromo-1,1,2a,5a-tetramethyl-1a,2,3,4,5,6,7,7a-octahydrocyclopropa[f]azulen-2-ol |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C15H25BrO |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZCKOKDUCNVNJNN-JWAKXMNJSA-N |
| Fcsp3 | 1.0 |
| Logs | -5.084 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.665 |
| Compound Name | (1aR,2R,2aR,5R,5aR,7aS)-5-bromo-1,1,2a,5a-tetramethyl-1a,2,3,4,5,6,7,7a-octahydrocyclopropa[f]azulen-2-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 300.109 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.109 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 301.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.4672616 |
| Inchi | InChI=1S/C15H25BrO/c1-13(2)9-5-7-14(3)10(16)6-8-15(14,4)12(17)11(9)13/h9-12,17H,5-8H2,1-4H3/t9-,10+,11-,12+,14-,15-/m0/s1 |
| Smiles | C[C@@]12CC[C@H]3[C@H](C3(C)C)[C@H]([C@@]1(CC[C@H]2Br)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Atractylodes Lancea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hibiscus Taiwanensis (Plant) Rel Props:Source_db:cmaup_ingredients