(4R,7S,10E,13S)-7-ethoxy-11-methyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),10-diene-3,6,9,15-tetrone
PubChem CID: 10738169
Connections displayed (default: 10).
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| Topological Polar Surface Area | 86.7 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 727.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4R,7S,10E,13S)-7-ethoxy-11-methyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),10-diene-3,6,9,15-tetrone |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C21H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ALTRNXWGUQFXSC-UNNYLJGKSA-N |
| Fcsp3 | 0.5238095238095238 |
| Logs | -4.36 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.671 |
| Compound Name | (4R,7S,10E,13S)-7-ethoxy-11-methyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),10-diene-3,6,9,15-tetrone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 374.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 374.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.996684600000001 |
| Inchi | InChI=1S/C21H26O6/c1-5-26-20-10-15(22)6-13(4)7-16-8-14(21(25)27-16)9-18(23)17(12(2)3)11-19(20)24/h6,8,16-17,20H,2,5,7,9-11H2,1,3-4H3/b13-6+/t16-,17+,20-/m0/s1 |
| Smiles | CCO[C@H]1CC(=O)/C=C(/C[C@H]2C=C(CC(=O)[C@H](CC1=O)C(=C)C)C(=O)O2)\C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Glauca (Plant) Rel Props:Source_db:cmaup_ingredients