(1S,2R,3aR,5R,5aR,9aS,9bS)-2-[(E)-but-2-en-2-yl]-1,5-dihydroxy-3a,6,6,9a-tetramethyl-1,2,4,5,5a,7,8,9b-octahydrobenzo[e][1]benzofuran-9-one
PubChem CID: 162853336
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 580.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,2R,3aR,5R,5aR,9aS,9bS)-2-[(E)-but-2-en-2-yl]-1,5-dihydroxy-3a,6,6,9a-tetramethyl-1,2,4,5,5a,7,8,9b-octahydrobenzo[e][1]benzofuran-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C20H32O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SORDASWZVRTIAH-RHKDIGOASA-N |
| Fcsp3 | 0.85 |
| Logs | -4.017 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.222 |
| Compound Name | (1S,2R,3aR,5R,5aR,9aS,9bS)-2-[(E)-but-2-en-2-yl]-1,5-dihydroxy-3a,6,6,9a-tetramethyl-1,2,4,5,5a,7,8,9b-octahydrobenzo[e][1]benzofuran-9-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 336.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 336.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.3973264 |
| Inchi | InChI=1S/C20H32O4/c1-7-11(2)15-14(23)17-19(5,24-15)10-12(21)16-18(3,4)9-8-13(22)20(16,17)6/h7,12,14-17,21,23H,8-10H2,1-6H3/b11-7+/t12-,14-,15-,16-,17+,19-,20+/m1/s1 |
| Smiles | C/C=C(\C)/[C@@H]1[C@H]([C@H]2[C@](O1)(C[C@H]([C@H]3[C@@]2(C(=O)CCC3(C)C)C)O)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