methyl (1R,4Z,7S,9S,10S)-10-(butanoyloxymethyl)-9-(3-methylbut-2-enoyloxy)-7-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undec-4-ene-4-carboxylate
PubChem CID: 162951393
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 | 790.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (1R,4Z,7S,9S,10S)-10-(butanoyloxymethyl)-9-(3-methylbut-2-enoyloxy)-7-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undec-4-ene-4-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 4.9 |
| Molecular Formula | C25H36O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZFKORIOLBGMRAA-BNGFWFQGSA-N |
| Fcsp3 | 0.64 |
| Logs | -5.211 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.599 |
| Compound Name | methyl (1R,4Z,7S,9S,10S)-10-(butanoyloxymethyl)-9-(3-methylbut-2-enoyloxy)-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 | -4.969447200000001 |
| Inchi | InChI=1S/C25H36O7/c1-7-8-22(26)30-15-25-20(32-25)12-11-18(24(28)29-6)9-10-19(17(4)5)14-21(25)31-23(27)13-16(2)3/h9,13,19-21H,4,7-8,10-12,14-15H2,1-3,5-6H3/b18-9-/t19-,20+,21-,25-/m0/s1 |
| Smiles | CCCC(=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