(3S,3aR,5Z,11R,11aR)-11-hydroxy-6-(hydroxymethyl)-3,10-dimethyl-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-2-one
PubChem CID: 5321427
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 410.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3S,3aR,5Z,11R,11aR)-11-hydroxy-6-(hydroxymethyl)-3,10-dimethyl-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C15H22O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YXXIBSGMPXSYQJ-XHAQVNOJSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -1.89 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.442 |
| Compound Name | (3S,3aR,5Z,11R,11aR)-11-hydroxy-6-(hydroxymethyl)-3,10-dimethyl-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 266.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 266.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 266.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -1.8788893999999996 |
| Inchi | InChI=1S/C15H22O4/c1-9-4-3-5-11(8-16)6-7-12-10(2)15(18)19-14(12)13(9)17/h4,6,10,12-14,16-17H,3,5,7-8H2,1-2H3/b9-4?,11-6-/t10-,12+,13+,14+/m0/s1 |
| Smiles | C[C@H]1[C@H]2C/C=C(/CCC=C([C@H]([C@@H]2OC1=O)O)C)\CO |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Avena Sativa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hordeum Vulgare (Plant) Rel Props:Source_db:cmaup_ingredients