Psoracorylifol D
PubChem CID: 11623191
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| Compound Synonyms | Psoracorylifol D, 4-[(1S,2S,5R,7S)-2-ethenyl-2,8,8-trimethyl-6-oxabicyclo[3.2.1]octan-7-yl]phenol, 4-((1S,2S,5R,7S)-2-ethenyl-2,8,8-trimethyl-6-oxabicyclo(3.2.1)octan-7-yl)phenol, CHEBI:203132, 879291-00-6 |
|---|---|
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 381.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 4-[(1S,2S,5R,7S)-2-ethenyl-2,8,8-trimethyl-6-oxabicyclo[3.2.1]octan-7-yl]phenol |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C18H24O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KYAKMCAFTRNVKQ-YFHUEUNASA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -4.551 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.057 |
| Compound Name | Psoracorylifol D |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 272.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 272.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 272.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.434905600000001 |
| Inchi | InChI=1S/C18H24O2/c1-5-18(4)11-10-14-17(2,3)16(18)15(20-14)12-6-8-13(19)9-7-12/h5-9,14-16,19H,1,10-11H2,2-4H3/t14-,15-,16-,18-/m1/s1 |
| Smiles | C[C@]1(CC[C@@H]2C([C@H]1[C@H](O2)C3=CC=C(C=C3)O)(C)C)C=C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cullen Corylifolium (Plant) Rel Props:Source_db:cmaup_ingredients