(1S,2R,3aR,5aS,9R,9aS,9bS)-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-1,9-diol
PubChem CID: 162993201
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| Topological Polar Surface Area | 49.7 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 511.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,2R,3aR,5aS,9R,9aS,9bS)-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-1,9-diol |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C20H34O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SPDBGHVIBJGSPV-MZLYOLCLSA-N |
| Fcsp3 | 0.9 |
| Logs | -4.214 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.783 |
| Compound Name | (1S,2R,3aR,5aS,9R,9aS,9bS)-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-1,9-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 322.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.251 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 322.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.1233318 |
| Inchi | InChI=1S/C20H34O3/c1-7-12(2)16-15(22)17-19(5,23-16)11-8-13-18(3,4)10-9-14(21)20(13,17)6/h7,13-17,21-22H,8-11H2,1-6H3/b12-7+/t13-,14+,15+,16+,17-,19+,20+/m0/s1 |
| Smiles | C/C=C(\C)/[C@@H]1[C@H]([C@H]2[C@](O1)(CC[C@@H]3[C@@]2([C@@H](CCC3(C)C)O)C)C)O |
| 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