Dehydropinguisenol
PubChem CID: 12050458
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| Compound Synonyms | Dehydropinguisenol, (4aS,7R,7aS,8S)-4a,7,7a-trimethyl-4-methylidene-5,6,7,8-tetrahydrocyclopenta[f][1]benzofuran-8-ol |
|---|---|
| Topological Polar Surface Area | 33.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 364.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4aS,7R,7aS,8S)-4a,7,7a-trimethyl-4-methylidene-5,6,7,8-tetrahydrocyclopenta[f][1]benzofuran-8-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C15H20O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NKYAXZRYVXNYFH-ZAOWEBSESA-N |
| Fcsp3 | 0.6 |
| Logs | -3.12 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.434 |
| Compound Name | Dehydropinguisenol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 232.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 232.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 232.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5455496588235293 |
| Inchi | InChI=1S/C15H20O2/c1-9-5-7-14(3)10(2)11-6-8-17-12(11)13(16)15(9,14)4/h6,8-9,13,16H,2,5,7H2,1,3-4H3/t9-,13-,14+,15-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@]1([C@@H](C3=C(C2=C)C=CO3)O)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Trocholejeunea Sandvicensis (Plant) Rel Props:Source_db:cmaup_ingredients