(3R)-5-[(1S,4aS,6R,8aS)-6-bromo-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol
PubChem CID: 162940348
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| Topological Polar Surface Area | 20.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 466.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3R)-5-[(1S,4aS,6R,8aS)-6-bromo-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 5.4 |
| Molecular Formula | C20H33BrO |
| Prediction Swissadme | 0.0 |
| Inchi Key | DOQDXPQNPHVLQP-NIMBFUQJSA-N |
| Fcsp3 | 0.8 |
| Logs | -6.111 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.706 |
| Compound Name | (3R)-5-[(1S,4aS,6R,8aS)-6-bromo-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 368.171 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.171 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 369.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.268199399999999 |
| Inchi | InChI=1S/C20H33BrO/c1-7-19(5,22)12-10-15-14(2)8-9-16-18(3,4)17(21)11-13-20(15,16)6/h7-8,15-17,22H,1,9-13H2,2-6H3/t15-,16+,17+,19-,20-/m0/s1 |
| Smiles | CC1=CC[C@H]2[C@]([C@H]1CC[C@](C)(C=C)O)(CC[C@H](C2(C)C)Br)C |
| 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