Eremophil-9-ene-11,12,13-triol
PubChem CID: 139586795
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| Compound Synonyms | Eremophil-9-ene-11,12,13-triol, CHEBI:206079, 2-[(2R,8R,8aS)-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl]propane-1,2,3-triol |
|---|---|
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 333.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 2-[(2R,8R,8aS)-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl]propane-1,2,3-triol |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C15H26O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LWSHSEQWAHXOGT-BNOWGMLFSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -3.284 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.006 |
| Compound Name | Eremophil-9-ene-11,12,13-triol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 254.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 254.188 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 254.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2459939999999996 |
| Inchi | InChI=1S/C15H26O3/c1-11-4-3-5-12-6-7-13(8-14(11,12)2)15(18,9-16)10-17/h6,11,13,16-18H,3-5,7-10H2,1-2H3/t11-,13-,14+/m1/s1 |
| Smiles | C[C@@H]1CCCC2=CC[C@H](C[C@@]12C)C(CO)(CO)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Equisetum Hyemale (Plant) Rel Props:Source_db:cmaup_ingredients