2-[(2R,8aR)-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl]propane-1,2-diol
PubChem CID: 5316408
Connections displayed (default: 10).
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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 | 323.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 2-[(2R,8aR)-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl]propane-1,2-diol |
| Prediction Hob | 0.0 |
| Xlogp | 2.7 |
| Molecular Formula | C15H26O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XJXXJYGANFEEDD-INTODGSJSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -3.176 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.523 |
| Compound Name | 2-[(2R,8aR)-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl]propane-1,2-diol |
| 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 | -2.8743002 |
| Inchi | InChI=1S/C15H26O2/c1-11-5-4-6-12-7-8-13(9-14(11,12)2)15(3,17)10-16/h7,11,13,16-17H,4-6,8-10H2,1-3H3/t11?,13-,14-,15?/m1/s1 |
| Smiles | CC1CCCC2=CC[C@H](C[C@]12C)C(C)(CO)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nardostachys Jatamansi (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Nicotiana Tabacum (Plant) Rel Props:Source_db:cmaup_ingredients