(1R,2R,5R,7R,9S,10S)-5-bromo-2,4,4,9-tetramethyl-3,8-dioxatricyclo[7.2.2.02,7]tridecan-10-ol
PubChem CID: 162977841
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| Topological Polar Surface Area | 38.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 386.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,2R,5R,7R,9S,10S)-5-bromo-2,4,4,9-tetramethyl-3,8-dioxatricyclo[7.2.2.02,7]tridecan-10-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C15H25BrO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IFRYZAZPOYZDBK-XFWGRBSCSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.674 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.12 |
| Compound Name | (1R,2R,5R,7R,9S,10S)-5-bromo-2,4,4,9-tetramethyl-3,8-dioxatricyclo[7.2.2.02,7]tridecan-10-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 332.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.099 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 333.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3741491999999997 |
| Inchi | InChI=1S/C15H25BrO3/c1-13(2)10(16)8-12-15(4,19-13)9-5-6-14(3,18-12)11(17)7-9/h9-12,17H,5-8H2,1-4H3/t9-,10-,11+,12-,14+,15-/m1/s1 |
| Smiles | C[C@]12CC[C@H](C[C@@H]1O)[C@@]3([C@H](O2)C[C@H](C(O3)(C)C)Br)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astragalus Atropubescens (Plant) Rel Props:Source_db:cmaup_ingredients