(2S,3aR,5R,5aS,9aS,9bR)-2-[(E)-but-2-en-2-yl]-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-5-ol
PubChem CID: 162854406
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| Topological Polar Surface Area | 29.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 480.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2S,3aR,5R,5aS,9aS,9bR)-2-[(E)-but-2-en-2-yl]-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-5-ol |
| Prediction Hob | 1.0 |
| Xlogp | 5.3 |
| Molecular Formula | C20H34O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LNAOVKVRRZWZJC-PSJFLHOJSA-N |
| Fcsp3 | 0.9 |
| Logs | -5.43 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.291 |
| Compound Name | (2S,3aR,5R,5aS,9aS,9bR)-2-[(E)-but-2-en-2-yl]-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-5-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 306.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.256 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 306.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.988038 |
| Inchi | InChI=1S/C20H34O2/c1-7-13(2)15-11-16-19(5)10-8-9-18(3,4)17(19)14(21)12-20(16,6)22-15/h7,14-17,21H,8-12H2,1-6H3/b13-7+/t14-,15+,16-,17+,19-,20-/m1/s1 |
| Smiles | C/C=C(\C)/[C@@H]1C[C@@H]2[C@]3(CCCC([C@@H]3[C@@H](C[C@]2(O1)C)O)(C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Piper Betle (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Scapania Undulata (Plant) Rel Props:Source_db:cmaup_ingredients