[(1S,4aR,6S,7R,7aS)-6-acetyloxy-4a-hydroxy-1-(3-methylbutanoyloxy)spiro[1,5,6,7a-tetrahydrocyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl (3R)-3-methylpentanoate
PubChem CID: 162875466
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| Topological Polar Surface Area | 121.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 775.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,4aR,6S,7R,7aS)-6-acetyloxy-4a-hydroxy-1-(3-methylbutanoyloxy)spiro[1,5,6,7a-tetrahydrocyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl (3R)-3-methylpentanoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Molecular Formula | C23H34O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DAZJNTWSLAFFAO-KOMCEMOQSA-N |
| Fcsp3 | 0.782608695652174 |
| Logs | -4.382 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.466 |
| Compound Name | [(1S,4aR,6S,7R,7aS)-6-acetyloxy-4a-hydroxy-1-(3-methylbutanoyloxy)spiro[1,5,6,7a-tetrahydrocyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl (3R)-3-methylpentanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 454.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.22 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 454.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.955899200000002 |
| Inchi | InChI=1S/C23H34O9/c1-6-14(4)8-18(25)28-10-16-11-29-21(32-19(26)7-13(2)3)20-22(16,27)9-17(31-15(5)24)23(20)12-30-23/h11,13-14,17,20-21,27H,6-10,12H2,1-5H3/t14-,17+,20+,21+,22+,23-/m1/s1 |
| Smiles | CC[C@@H](C)CC(=O)OCC1=CO[C@H]([C@H]2[C@@]1(C[C@@H]([C@]23CO3)OC(=O)C)O)OC(=O)CC(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Valeriana Jatamansii (Plant) Rel Props:Source_db:cmaup_ingredients