[(1S,2R,4S,5R,6R,7S,9R,12R)-4,5,12-triacetyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] (E)-3-phenylprop-2-enoate
PubChem CID: 11318716
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| Compound Synonyms | CHEMBL3609589 |
|---|---|
| Topological Polar Surface Area | 114.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2R,4S,5R,6R,7S,9R,12R)-4,5,12-triacetyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.2 |
| Molecular Formula | C30H38O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HXIFBYUPRQRXPW-NOJJXEDNSA-N |
| Fcsp3 | 0.6 |
| Logs | -5.815 |
| Rotatable Bond Count | 10.0 |
| Logd | 5.164 |
| Compound Name | [(1S,2R,4S,5R,6R,7S,9R,12R)-4,5,12-triacetyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 542.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 542.252 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 542.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.323021153846156 |
| Inchi | InChI=1S/C30H38O9/c1-17-15-23(35-18(2)31)27(37-20(4)33)29(7)24(38-25(34)14-13-21-11-9-8-10-12-21)16-22-26(36-19(3)32)30(17,29)39-28(22,5)6/h8-14,17,22-24,26-27H,15-16H2,1-7H3/b14-13+/t17-,22-,23+,24+,26-,27+,29-,30-/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]([C@@H]([C@@]2([C@]13[C@@H]([C@@H](C[C@@H]2OC(=O)/C=C/C4=CC=CC=C4)C(O3)(C)C)OC(=O)C)C)OC(=O)C)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Flagellaris (Plant) Rel Props:Source_db:cmaup_ingredients