(1R,3aS,4S,8aS)-7-(hydroxymethyl)-3a-methyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-azulen-4-ol
PubChem CID: 21603713
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| Topological Polar Surface Area | 40.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 308.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,3aS,4S,8aS)-7-(hydroxymethyl)-3a-methyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-azulen-4-ol |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Molecular Formula | C15H26O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IDZQOYPXKXBZAG-KBXIAJHMSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -1.524 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.791 |
| Compound Name | (1R,3aS,4S,8aS)-7-(hydroxymethyl)-3a-methyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-azulen-4-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 238.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 238.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 238.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7546002 |
| Inchi | InChI=1S/C15H26O2/c1-10(2)12-6-7-15(3)13(12)8-11(9-16)4-5-14(15)17/h8,10,12-14,16-17H,4-7,9H2,1-3H3/t12-,13-,14+,15+/m1/s1 |
| Smiles | CC(C)[C@H]1CC[C@]2([C@@H]1C=C(CC[C@@H]2O)CO)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Laburnum Anagyroides (Plant) Rel Props:Source_db:cmaup_ingredients