(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-ene
PubChem CID: 51040053
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| Compound Synonyms | Q27138292 |
|---|---|
| Topological Polar Surface Area | 12.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 462.0 |
| 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-ene |
| Prediction Hob | 1.0 |
| Xlogp | 5.8 |
| Molecular Formula | C20H32O |
| Prediction Swissadme | 0.0 |
| Inchi Key | DAWVJYSOOMMDRV-RKSCGOAZSA-N |
| Fcsp3 | 0.8 |
| Logs | -5.983 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.701 |
| 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-ene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 288.245 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 288.245 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 288.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.203945 |
| Inchi | InChI=1S/C20H32O/c1-14(2)16-10-12-19(4)13-18-20(5,21-18)11-6-7-15(3)8-9-17(16)19/h7,16-18H,1,6,8-13H2,2-5H3/b15-7+/t16-,17+,18+,19-,20+/m1/s1 |
| Smiles | C/C/1=C\CC[C@]2([C@@H](O2)C[C@]3(CC[C@@H]([C@@H]3CC1)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