(1S,2S,3R,7R,9R,10S,11R,13S,14R)-2,14-dihydroxy-1,2,9-trimethyl-4-methylidene-6,12-dioxatetracyclo[8.4.0.03,7.011,13]tetradecan-5-one
PubChem CID: 162858831
Connections displayed (default: 10).
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| Topological Polar Surface Area | 79.3 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 545.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,2S,3R,7R,9R,10S,11R,13S,14R)-2,14-dihydroxy-1,2,9-trimethyl-4-methylidene-6,12-dioxatetracyclo[8.4.0.03,7.011,13]tetradecan-5-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C16H22O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NFIRGWLTBKLXMU-ISEFEOBOSA-N |
| Fcsp3 | 0.8125 |
| Logs | -3.298 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.485 |
| Compound Name | (1S,2S,3R,7R,9R,10S,11R,13S,14R)-2,14-dihydroxy-1,2,9-trimethyl-4-methylidene-6,12-dioxatetracyclo[8.4.0.03,7.011,13]tetradecan-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 294.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 294.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 294.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2445514 |
| Inchi | InChI=1S/C16H22O5/c1-6-5-8-10(7(2)14(18)20-8)16(4,19)15(3)9(6)11-12(21-11)13(15)17/h6,8-13,17,19H,2,5H2,1,3-4H3/t6-,8-,9-,10-,11-,12-,13+,15+,16+/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]2[C@@H](C(=C)C(=O)O2)[C@]([C@]3([C@H]1[C@@H]4[C@H]([C@@H]3O)O4)C)(C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Helenium Autumnale (Plant) Rel Props:Source_db:cmaup_ingredients