[(4Z,8R,10E)-8-(3-hydroxyprop-1-en-2-yl)-11-methyl-14-oxabicyclo[11.2.1]hexadeca-1(15),4,10,13(16)-tetraen-5-yl]methyl butanoate
PubChem CID: 163191327
Connections displayed (default: 10).
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| Topological Polar Surface Area | 59.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 575.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(4Z,8R,10E)-8-(3-hydroxyprop-1-en-2-yl)-11-methyl-14-oxabicyclo[11.2.1]hexadeca-1(15),4,10,13(16)-tetraen-5-yl]methyl butanoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Molecular Formula | C24H34O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UXAONLIRDJFJAK-WMFBPPSZSA-N |
| Fcsp3 | 0.5416666666666666 |
| Logs | -5.262 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.274 |
| Compound Name | [(4Z,8R,10E)-8-(3-hydroxyprop-1-en-2-yl)-11-methyl-14-oxabicyclo[11.2.1]hexadeca-1(15),4,10,13(16)-tetraen-5-yl]methyl butanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 386.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.246 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 386.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.792041257142858 |
| Inchi | InChI=1S/C24H34O4/c1-4-6-24(26)28-16-20-7-5-8-21-14-23(27-17-21)13-18(2)9-11-22(12-10-20)19(3)15-25/h7,9,14,17,22,25H,3-6,8,10-13,15-16H2,1-2H3/b18-9+,20-7-/t22-/m0/s1 |
| Smiles | CCCC(=O)OC/C/1=C\CCC2=COC(=C2)C/C(=C/C[C@@H](CC1)C(=C)CO)/C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taraxacum Coreanum (Plant) Rel Props:Source_db:cmaup_ingredients