methyl (1R,4Z,7S,9S,10S)-9-(3-methylbut-2-enoyloxy)-10-(2-methylpropanoyloxymethyl)-7-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undec-4-ene-4-carboxylate
PubChem CID: 162910545
Connections displayed (default: 10).
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| Topological Polar Surface Area | 91.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 803.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (1R,4Z,7S,9S,10S)-9-(3-methylbut-2-enoyloxy)-10-(2-methylpropanoyloxymethyl)-7-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undec-4-ene-4-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 5.1 |
| Molecular Formula | C25H36O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JZFAOBCTHQALDL-AJHKEDQRSA-N |
| Fcsp3 | 0.64 |
| Logs | -5.073 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.465 |
| Compound Name | methyl (1R,4Z,7S,9S,10S)-9-(3-methylbut-2-enoyloxy)-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 | 448.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.246 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 448.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.1740472 |
| Inchi | InChI=1S/C25H36O7/c1-15(2)12-22(26)31-21-13-19(16(3)4)9-8-18(24(28)29-7)10-11-20-25(21,32-20)14-30-23(27)17(5)6/h8,12,17,19-21H,3,9-11,13-14H2,1-2,4-7H3/b18-8-/t19-,20+,21-,25-/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(=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