(1R,3S,5S,8E,12S,13S)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-15-one
PubChem CID: 51040052
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| Compound Synonyms | Q27138291 |
|---|---|
| Topological Polar Surface Area | 29.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 532.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,3S,5S,8E,12S,13S)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-15-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C20H30O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GUSAEAVUMKCIQK-KCAVMMMUSA-N |
| Fcsp3 | 0.75 |
| Logs | -5.026 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.049 |
| Compound Name | (1R,3S,5S,8E,12S,13S)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-15-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 302.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 302.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.2448396 |
| Inchi | InChI=1S/C20H30O2/c1-13(2)15-11-17(21)19(4)12-18-20(5,22-18)10-6-7-14(3)8-9-16(15)19/h7,15-16,18H,1,6,8-12H2,2-5H3/b14-7+/t15-,16+,18+,19-,20+/m1/s1 |
| Smiles | C/C/1=C\CC[C@]2([C@@H](O2)C[C@@]3([C@@H](CC1)[C@H](CC3=O)C(=C)C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dendrobium Densiflorum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Polygonatum Kingianum (Plant) Rel Props:Source_db:cmaup_ingredients