2-[(3R,4R,6S)-4,6-diethyl-6-[(E,2R)-2-ethylhex-3-enyl]dioxan-3-yl]acetic acid
PubChem CID: 162984791
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| Topological Polar Surface Area | 55.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 366.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 2-[(3R,4R,6S)-4,6-diethyl-6-[(E,2R)-2-ethylhex-3-enyl]dioxan-3-yl]acetic acid |
| Prediction Hob | 0.0 |
| Xlogp | 4.7 |
| Molecular Formula | C18H32O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YVVXYLLLKHONAG-RUJCAILXSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -4.693 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.123 |
| Compound Name | 2-[(3R,4R,6S)-4,6-diethyl-6-[(E,2R)-2-ethylhex-3-enyl]dioxan-3-yl]acetic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 312.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 312.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.1756899999999995 |
| Inchi | InChI=1S/C18H32O4/c1-5-9-10-14(6-2)12-18(8-4)13-15(7-3)16(21-22-18)11-17(19)20/h9-10,14-16H,5-8,11-13H2,1-4H3,(H,19,20)/b10-9+/t14-,15+,16+,18-/m0/s1 |
| Smiles | CC/C=C/[C@H](CC)C[C@]1(C[C@H]([C@H](OO1)CC(=O)O)CC)CC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nyssa Sylvatica (Plant) Rel Props:Source_db:cmaup_ingredients