(1R)-1-[(2R,7aR)-4,4,7a-trimethyl-2,5-dihydro-1-benzofuran-2-yl]ethanol
PubChem CID: 162999430
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| Topological Polar Surface Area | 29.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 327.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R)-1-[(2R,7aR)-4,4,7a-trimethyl-2,5-dihydro-1-benzofuran-2-yl]ethanol |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C13H20O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MGXXOIZXJCPUJG-GIPNMCIBSA-N |
| Fcsp3 | 0.6923076923076923 |
| Logs | -3.519 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.752 |
| Compound Name | (1R)-1-[(2R,7aR)-4,4,7a-trimethyl-2,5-dihydro-1-benzofuran-2-yl]ethanol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 208.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 208.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 208.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2372662000000005 |
| Inchi | InChI=1S/C13H20O2/c1-9(14)10-8-11-12(2,3)6-5-7-13(11,4)15-10/h5,7-10,14H,6H2,1-4H3/t9-,10-,13-/m1/s1 |
| Smiles | C[C@H]([C@H]1C=C2[C@](O1)(C=CCC2(C)C)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actinidia Polygama (Plant) Rel Props:Source_db:cmaup_ingredients