[(4S,4aS,5S,8S,8aS)-8-acetyloxy-8a-hydroxy-3,4a,5-trimethyl-9-oxo-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate
PubChem CID: 101606405
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| Topological Polar Surface Area | 103.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 743.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(4S,4aS,5S,8S,8aS)-8-acetyloxy-8a-hydroxy-3,4a,5-trimethyl-9-oxo-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C22H28O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NRBUYLCVCQRAEM-WUDAXFLVSA-N |
| Fcsp3 | 0.5909090909090909 |
| Logs | -4.26 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.778 |
| Compound Name | [(4S,4aS,5S,8S,8aS)-8-acetyloxy-8a-hydroxy-3,4a,5-trimethyl-9-oxo-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 404.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 404.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.192732006896553 |
| Inchi | InChI=1S/C22H28O7/c1-7-11(2)20(25)29-19-16-12(3)10-27-17(16)18(24)22(26)15(28-14(5)23)9-8-13(4)21(19,22)6/h7,10,13,15,19,26H,8-9H2,1-6H3/b11-7-/t13-,15-,19+,21-,22-/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@@H]1C2=C(C(=O)[C@@]3([C@]1([C@H](CC[C@@H]3OC(=O)C)C)C)O)OC=C2C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Antenoron Neofiliforme (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Jatropha Curcas (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Schizonepeta Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients