methyl (1R,4E,7S,9S,10S)-9-acetyloxy-10-(2-methylpropanoyloxymethyl)-7-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undec-4-ene-4-carboxylate
PubChem CID: 163074478
Connections displayed (default: 10).
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| Topological Polar Surface Area | 91.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 693.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (1R,4E,7S,9S,10S)-9-acetyloxy-10-(2-methylpropanoyloxymethyl)-7-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undec-4-ene-4-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C22H32O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FTTSGPWXTPUWGU-LPCVYNTMSA-N |
| Fcsp3 | 0.6818181818181818 |
| Logs | -4.328 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.547 |
| Compound Name | methyl (1R,4E,7S,9S,10S)-9-acetyloxy-10-(2-methylpropanoyloxymethyl)-7-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undec-4-ene-4-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 408.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 408.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 408.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.078144200000001 |
| Inchi | InChI=1S/C22H32O7/c1-13(2)17-8-7-16(21(25)26-6)9-10-18-22(29-18,12-27-20(24)14(3)4)19(11-17)28-15(5)23/h7,14,17-19H,1,8-12H2,2-6H3/b16-7+/t17-,18+,19-,22-/m0/s1 |
| Smiles | CC(C)C(=O)OC[C@@]12[C@H](O1)CC/C(=C\C[C@@H](C[C@@H]2OC(=O)C)C(=C)C)/C(=O)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Knema Globularia (Plant) Rel Props:Source_db:cmaup_ingredients