(1R,2R,3S,6R,7R,9R,10R)-2-hydroxy-1,6,10-trimethyl-4,14-dioxatricyclo[7.4.1.03,7]tetradecan-5-one
PubChem CID: 163034563
Connections displayed (default: 10).
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| Topological Polar Surface Area | 55.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 382.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,2R,3S,6R,7R,9R,10R)-2-hydroxy-1,6,10-trimethyl-4,14-dioxatricyclo[7.4.1.03,7]tetradecan-5-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C15H24O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YFQRESLNQCVIHZ-RUFHOYTMSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -2.858 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.073 |
| Compound Name | (1R,2R,3S,6R,7R,9R,10R)-2-hydroxy-1,6,10-trimethyl-4,14-dioxatricyclo[7.4.1.03,7]tetradecan-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 268.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 268.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 268.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7889885999999997 |
| Inchi | InChI=1S/C15H24O4/c1-8-5-4-6-15(3)13(16)12-10(7-11(8)19-15)9(2)14(17)18-12/h8-13,16H,4-7H2,1-3H3/t8-,9-,10-,11-,12+,13-,15-/m1/s1 |
| Smiles | C[C@@H]1CCC[C@@]2([C@@H]([C@@H]3[C@H](C[C@H]1O2)[C@H](C(=O)O3)C)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sesamum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients