(1R,2S,4R,5R,8S,9R,12S,13R,14S)-1,5-dihydroxy-13-methyl-14-propan-2-yl-3,7,10-trioxapentacyclo[6.4.1.19,12.02,4.05,13]tetradecan-11-one
PubChem CID: 21769763
Connections displayed (default: 10).
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| Topological Polar Surface Area | 88.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 562.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,2S,4R,5R,8S,9R,12S,13R,14S)-1,5-dihydroxy-13-methyl-14-propan-2-yl-3,7,10-trioxapentacyclo[6.4.1.19,12.02,4.05,13]tetradecan-11-one |
| Prediction Hob | 1.0 |
| Xlogp | -0.4 |
| Molecular Formula | C15H20O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OHFYMBAVFZNQTM-ULZPOIKGSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -4.144 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.564 |
| Compound Name | (1R,2S,4R,5R,8S,9R,12S,13R,14S)-1,5-dihydroxy-13-methyl-14-propan-2-yl-3,7,10-trioxapentacyclo[6.4.1.19,12.02,4.05,13]tetradecan-11-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 296.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 296.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 296.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3339777999999995 |
| Inchi | InChI=1S/C15H20O6/c1-5(2)6-7-12(16)20-8(6)9-13(3)14(17,4-19-9)10-11(21-10)15(7,13)18/h5-11,17-18H,4H2,1-3H3/t6-,7+,8+,9+,10+,11-,13-,14+,15-/m0/s1 |
| Smiles | CC(C)[C@@H]1[C@@H]2[C@@H]3[C@]4([C@@](CO3)([C@H]5[C@@H]([C@]4([C@H]1C(=O)O2)O)O5)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coriaria Japonica (Plant) Rel Props:Source_db:cmaup_ingredients