2-[(3R,6R)-4,6-diethyl-6-[(2S,4S)-4-ethyl-2-methyloctyl]-3H-1,2-dioxin-3-yl]acetic acid
PubChem CID: 122397463
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| Topological Polar Surface Area | 55.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 432.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 2-[(3R,6R)-4,6-diethyl-6-[(2S,4S)-4-ethyl-2-methyloctyl]-3H-1,2-dioxin-3-yl]acetic acid |
| Prediction Hob | 0.0 |
| Xlogp | 6.2 |
| Molecular Formula | C21H38O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PGURXSLSPSOJSS-MHYXUVESSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -4.951 |
| Rotatable Bond Count | 12.0 |
| Logd | 4.904 |
| Compound Name | 2-[(3R,6R)-4,6-diethyl-6-[(2S,4S)-4-ethyl-2-methyloctyl]-3H-1,2-dioxin-3-yl]acetic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 354.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.277 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 354.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.1394922 |
| Inchi | InChI=1S/C21H38O4/c1-6-10-11-17(7-2)12-16(5)14-21(9-4)15-18(8-3)19(24-25-21)13-20(22)23/h15-17,19H,6-14H2,1-5H3,(H,22,23)/t16-,17-,19+,21+/m0/s1 |
| Smiles | CCCC[C@H](CC)C[C@H](C)C[C@@]1(C=C([C@H](OO1)CC(=O)O)CC)CC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nyssa Sylvatica (Plant) Rel Props:Source_db:cmaup_ingredients