(1S,3R,5R,7S,8E,12R,13R)-5,9,13-trimethyl-1-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadec-8-ene-7,12-diol
PubChem CID: 122196280
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| Compound Synonyms | CHEMBL3634659 |
|---|---|
| Topological Polar Surface Area | 62.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 516.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,3R,5R,7S,8E,12R,13R)-5,9,13-trimethyl-1-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadec-8-ene-7,12-diol |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C20H34O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SMDIJQJOQYXYQB-ITZFYXQLSA-N |
| Fcsp3 | 0.9 |
| Logs | -4.371 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.328 |
| Compound Name | (1S,3R,5R,7S,8E,12R,13R)-5,9,13-trimethyl-1-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadec-8-ene-7,12-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 338.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.246 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 338.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.3783256 |
| Inchi | InChI=1S/C20H34O4/c1-13(2)20-9-8-18(4,24-20)16(22)7-6-14(3)10-15(21)11-19(5)17(12-20)23-19/h10,13,15-17,21-22H,6-9,11-12H2,1-5H3/b14-10+/t15-,16-,17-,18-,19-,20+/m1/s1 |
| Smiles | C/C/1=C\[C@H](C[C@@]2([C@H](O2)C[C@@]3(CC[C@@](O3)([C@@H](CC1)O)C)C(C)C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Boswellia Carterii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all