methyl (1R,4Z,7S,9S,10S)-9-(3-methylbut-2-enoyloxy)-10-(3-methylbut-2-enoyloxymethyl)-7-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undec-4-ene-4-carboxylate
PubChem CID: 162942237
Connections displayed (default: 10).
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| Topological Polar Surface Area | 91.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 871.0 |
| 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-(3-methylbut-2-enoyloxymethyl)-7-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undec-4-ene-4-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 5.5 |
| Molecular Formula | C26H36O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZUCWQBAREGDXRY-UWNAIBTGSA-N |
| Fcsp3 | 0.5769230769230769 |
| Logs | -5.184 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.276 |
| Compound Name | methyl (1R,4Z,7S,9S,10S)-9-(3-methylbut-2-enoyloxy)-10-(3-methylbut-2-enoyloxymethyl)-7-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undec-4-ene-4-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 460.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 460.246 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 460.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.500515400000001 |
| Inchi | InChI=1S/C26H36O7/c1-16(2)12-23(27)31-15-26-21(33-26)11-10-19(25(29)30-7)8-9-20(18(5)6)14-22(26)32-24(28)13-17(3)4/h8,12-13,20-22H,5,9-11,14-15H2,1-4,6-7H3/b19-8-/t20-,21+,22-,26-/m0/s1 |
| Smiles | CC(=CC(=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)C |
| 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