[(3R,6E,10E)-2-hydroxy-2,6,10-trimethyl-12-(2-oxochromen-7-yl)oxydodeca-6,10-dien-3-yl] hydrogen carbonate
PubChem CID: 46882952
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| Compound Synonyms | CHEMBL1079039 |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 735.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(3R,6E,10E)-2-hydroxy-2,6,10-trimethyl-12-(2-oxochromen-7-yl)oxydodeca-6,10-dien-3-yl] hydrogen carbonate |
| Prediction Hob | 1.0 |
| Xlogp | 5.5 |
| Molecular Formula | C25H32O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UVQBYRWBSPMKKU-PKAURPTQSA-N |
| Fcsp3 | 0.44 |
| Logs | -3.864 |
| Rotatable Bond Count | 12.0 |
| Logd | 3.338 |
| Compound Name | [(3R,6E,10E)-2-hydroxy-2,6,10-trimethyl-12-(2-oxochromen-7-yl)oxydodeca-6,10-dien-3-yl] hydrogen carbonate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 444.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 444.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 444.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.410398800000002 |
| Inchi | InChI=1S/C25H32O7/c1-17(8-12-22(25(3,4)29)32-24(27)28)6-5-7-18(2)14-15-30-20-11-9-19-10-13-23(26)31-21(19)16-20/h6,9-11,13-14,16,22,29H,5,7-8,12,15H2,1-4H3,(H,27,28)/b17-6+,18-14+/t22-/m1/s1 |
| Smiles | C/C(=C\CC/C(=C/COC1=CC2=C(C=C1)C=CC(=O)O2)/C)/CC[C@H](C(C)(C)O)OC(=O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ferula Assa-Foetida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all