(1R,2E,5R,6E,8S,11E)-1,5,11-trimethyl-8-propan-2-ylcyclotetradeca-2,6,11-triene-1,5-diol
PubChem CID: 21768757
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| Topological Polar Surface Area | 40.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 433.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,2E,5R,6E,8S,11E)-1,5,11-trimethyl-8-propan-2-ylcyclotetradeca-2,6,11-triene-1,5-diol |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C20H34O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AOQMWFKDNPIGHO-SSZGVQAKSA-N |
| Fcsp3 | 0.7 |
| Logs | -5.214 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.153 |
| Compound Name | (1R,2E,5R,6E,8S,11E)-1,5,11-trimethyl-8-propan-2-ylcyclotetradeca-2,6,11-triene-1,5-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 306.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.256 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 306.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -4.339138 |
| Inchi | InChI=1S/C20H34O2/c1-16(2)18-10-9-17(3)8-6-12-19(4,21)13-7-14-20(5,22)15-11-18/h7-8,11,13,15-16,18,21-22H,6,9-10,12,14H2,1-5H3/b13-7+,15-11+,17-8+/t18-,19-,20-/m1/s1 |
| Smiles | C/C/1=C\CC[C@@](/C=C/C[C@@](/C=C/[C@@H](CC1)C(C)C)(C)O)(C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nicotiana Tabacum (Plant) Rel Props:Source_db:cmaup_ingredients