methyl (1R,4Z,7S,9S,10S)-9-acetyloxy-10-(propanoyloxymethyl)-7-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undec-4-ene-4-carboxylate
PubChem CID: 162884024
Connections displayed (default: 10).
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| Topological Polar Surface Area | 91.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 666.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (1R,4Z,7S,9S,10S)-9-acetyloxy-10-(propanoyloxymethyl)-7-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undec-4-ene-4-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C21H30O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VFFHZAXWULNQSA-DPWSJWHHSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.203 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.234 |
| Compound Name | methyl (1R,4Z,7S,9S,10S)-9-acetyloxy-10-(propanoyloxymethyl)-7-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undec-4-ene-4-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 394.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 394.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.632076800000001 |
| Inchi | InChI=1S/C21H30O7/c1-6-19(23)26-12-21-17(28-21)10-9-15(20(24)25-5)7-8-16(13(2)3)11-18(21)27-14(4)22/h7,16-18H,2,6,8-12H2,1,3-5H3/b15-7-/t16-,17+,18-,21-/m0/s1 |
| Smiles | CCC(=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