(2R,3S,3aS,4S,4aR,8aR,9aR)-2-[(E)-but-2-en-2-yl]-3,4a-dihydroxy-4,7,7,9a-tetramethyl-2,3,3a,4,5,6,8a,9-octahydrobenzo[f][1]benzofuran-8-one
PubChem CID: 162882621
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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 | (2R,3S,3aS,4S,4aR,8aR,9aR)-2-[(E)-but-2-en-2-yl]-3,4a-dihydroxy-4,7,7,9a-tetramethyl-2,3,3a,4,5,6,8a,9-octahydrobenzo[f][1]benzofuran-8-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C20H32O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GFMHYEGRVRYDTR-OEOKNDRGSA-N |
| Fcsp3 | 0.85 |
| Logs | -4.183 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.727 |
| Compound Name | (2R,3S,3aS,4S,4aR,8aR,9aR)-2-[(E)-but-2-en-2-yl]-3,4a-dihydroxy-4,7,7,9a-tetramethyl-2,3,3a,4,5,6,8a,9-octahydrobenzo[f][1]benzofuran-8-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 | -3.4603264000000005 |
| Inchi | InChI=1S/C20H32O4/c1-7-11(2)16-15(21)14-12(3)20(23)9-8-18(4,5)17(22)13(20)10-19(14,6)24-16/h7,12-16,21,23H,8-10H2,1-6H3/b11-7+/t12-,13-,14-,15-,16+,19+,20+/m0/s1 |
| Smiles | C/C=C(\C)/[C@@H]1[C@H]([C@@H]2[C@@H]([C@@]3(CCC(C(=O)[C@@H]3C[C@]2(O1)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