[(1S,2R,3R,4'S,5S,5'S,6S,7S,8R,11R,15S)-4'-formyl-5'-(furan-3-yl)-3-hydroxy-1,4',6,11-tetramethyl-14-oxospiro[4,9-dioxatetracyclo[6.6.1.02,6.011,15]pentadec-12-ene-5,3'-cyclopentene]-7-yl] (E)-2-methylbut-2-enoate
PubChem CID: 71664833
Connections displayed (default: 10).
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| Topological Polar Surface Area | 112.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,2R,3R,4'S,5S,5'S,6S,7S,8R,11R,15S)-4'-formyl-5'-(furan-3-yl)-3-hydroxy-1,4',6,11-tetramethyl-14-oxospiro[4,9-dioxatetracyclo[6.6.1.02,6.011,15]pentadec-12-ene-5,3'-cyclopentene]-7-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Molecular Formula | C31H36O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MJWFUUHPIKTGPJ-OOMCCBEKSA-N |
| Fcsp3 | 0.5806451612903226 |
| Logs | -4.434 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.066 |
| Compound Name | [(1S,2R,3R,4'S,5S,5'S,6S,7S,8R,11R,15S)-4'-formyl-5'-(furan-3-yl)-3-hydroxy-1,4',6,11-tetramethyl-14-oxospiro[4,9-dioxatetracyclo[6.6.1.02,6.011,15]pentadec-12-ene-5,3'-cyclopentene]-7-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 536.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 536.241 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 536.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.859721994871796 |
| Inchi | InChI=1S/C31H36O8/c1-7-17(2)25(34)38-24-21-22-27(3,16-37-21)11-9-20(33)29(22,5)23-26(35)39-31(30(23,24)6)12-8-19(28(31,4)15-32)18-10-13-36-14-18/h7-15,19,21-24,26,35H,16H2,1-6H3/b17-7+/t19-,21+,22-,23-,24+,26+,27-,28-,29-,30-,31+/m0/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@@H]1[C@H]2[C@H]3[C@](CO2)(C=CC(=O)[C@@]3([C@H]4[C@@]1([C@]5(C=C[C@H]([C@]5(C)C=O)C6=COC=C6)O[C@H]4O)C)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients