methyl (1R,4Z,7R,10S)-10-[[(2R)-2-methylbutanoyl]oxymethyl]-7-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undec-4-ene-4-carboxylate
PubChem CID: 163044318
Connections displayed (default: 10).
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| Topological Polar Surface Area | 65.099 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 579.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (1R,4Z,7R,10S)-10-[[(2R)-2-methylbutanoyl]oxymethyl]-7-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undec-4-ene-4-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C21H32O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MPMPLEDZOKHDDC-YSQOLDAUSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -4.842 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.596 |
| Compound Name | methyl (1R,4Z,7R,10S)-10-[[(2R)-2-methylbutanoyl]oxymethyl]-7-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undec-4-ene-4-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 364.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 364.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.350088400000001 |
| Inchi | InChI=1S/C21H32O5/c1-6-15(4)19(22)25-13-21-12-11-16(14(2)3)7-8-17(20(23)24-5)9-10-18(21)26-21/h8,15-16,18H,2,6-7,9-13H2,1,3-5H3/b17-8-/t15-,16+,18-,21+/m1/s1 |
| Smiles | CC[C@@H](C)C(=O)OC[C@@]12CC[C@H](C/C=C(/CC[C@H]1O2)\C(=O)OC)C(=C)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