(+)-Plagiochiline W
PubChem CID: 91749824
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| Compound Synonyms | (+)-Plagiochiline W, (1S,2S,4S,12S)-3,3,7,12-tetramethyl-10-oxatricyclo(6.4.0.02,4)dodeca-6,8-diene, (1S,2S,4S,12S)-3,3,7,12-tetramethyl-10-oxatricyclo[6.4.0.02,4]dodeca-6,8-diene |
|---|---|
| Topological Polar Surface Area | 9.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 375.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2R,4R,12R)-3,3,7,12-tetramethyl-10-oxatricyclo[6.4.0.02,4]dodeca-6,8-diene |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C15H22O |
| Prediction Swissadme | 0.0 |
| Inchi Key | PEDRFNLMEGPQLB-HTSACEBVSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -4.38 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.673 |
| Compound Name | (+)-Plagiochiline W |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 218.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 218.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1782079999999997 |
| Inchi | InChI=1S/C15H22O/c1-9-5-6-12-14(15(12,3)4)13-10(2)7-16-8-11(9)13/h5,8,10,12-14H,6-7H2,1-4H3/t10-,12+,13?,14+/m0/s1 |
| Smiles | C[C@H]1COC=C2C1[C@H]3[C@H](C3(C)C)CC=C2C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Plagiochila Asplenioides (Plant) Rel Props:Source_db:cmaup_ingredients