(1S,2E,4S,8S,11R,12S)-4,11-dihydroxy-4,8,12-trimethyl-1-propan-2-yl-15-oxabicyclo[10.2.1]pentadec-2-en-6-one
PubChem CID: 162867902
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 500.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,2E,4S,8S,11R,12S)-4,11-dihydroxy-4,8,12-trimethyl-1-propan-2-yl-15-oxabicyclo[10.2.1]pentadec-2-en-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C20H34O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TYJFOJHXLQVEJU-HFLPQVKUSA-N |
| Fcsp3 | 0.85 |
| Logs | -2.446 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.974 |
| Compound Name | (1S,2E,4S,8S,11R,12S)-4,11-dihydroxy-4,8,12-trimethyl-1-propan-2-yl-15-oxabicyclo[10.2.1]pentadec-2-en-6-one |
| 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 | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.3468256000000003 |
| Inchi | InChI=1S/C20H34O4/c1-14(2)20-10-8-18(4,23)13-16(21)12-15(3)6-7-17(22)19(5,24-20)9-11-20/h8,10,14-15,17,22-23H,6-7,9,11-13H2,1-5H3/b10-8+/t15-,17+,18+,19-,20-/m0/s1 |
| Smiles | C[C@H]1CC[C@H]([C@@]2(CC[C@@](O2)(/C=C/[C@@](CC(=O)C1)(C)O)C(C)C)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calendula Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hippophae Rhamnoides (Plant) Rel Props:Source_db:cmaup_ingredients