(1R,2R,4aS,6R,8aR)-6-bromo-1-[(3R)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
PubChem CID: 162884597
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| Topological Polar Surface Area | 40.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 463.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,2R,4aS,6R,8aR)-6-bromo-1-[(3R)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Molecular Formula | C20H35BrO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZOMPGFXUEOKUFB-BAIJGVNGSA-N |
| Fcsp3 | 0.9 |
| Logs | -5.339 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.426 |
| Compound Name | (1R,2R,4aS,6R,8aR)-6-bromo-1-[(3R)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 386.182 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.182 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 387.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.033392399999999 |
| Inchi | InChI=1S/C20H35BrO2/c1-7-18(4,22)11-8-15-19(5)12-10-16(21)17(2,3)14(19)9-13-20(15,6)23/h7,14-16,22-23H,1,8-13H2,2-6H3/t14-,15-,16-,18+,19-,20-/m1/s1 |
| Smiles | C[C@@]12CC[C@H](C([C@H]1CC[C@@]([C@@H]2CC[C@](C)(C=C)O)(C)O)(C)C)Br |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erigeron Annuus (Plant) Rel Props:Source_db:cmaup_ingredients