(3S,3aR,4R)-4-hydroxy-3-[[(2S)-2-(2-hydroxy-5-oxo-2H-furan-4-yl)-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl]-3a-methyl-3,4,5,6-tetrahydro-2-benzofuran-1-one
PubChem CID: 101244630
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| Topological Polar Surface Area | 119.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 850.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3S,3aR,4R)-4-hydroxy-3-[[(2S)-2-(2-hydroxy-5-oxo-2H-furan-4-yl)-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl]-3a-methyl-3,4,5,6-tetrahydro-2-benzofuran-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C20H22O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DPEXRXRUZPXTSX-MQJAPLSZSA-N |
| Fcsp3 | 0.55 |
| Logs | -3.849 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.575 |
| Compound Name | (3S,3aR,4R)-4-hydroxy-3-[[(2S)-2-(2-hydroxy-5-oxo-2H-furan-4-yl)-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl]-3a-methyl-3,4,5,6-tetrahydro-2-benzofuran-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 390.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.131 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 390.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5601056000000004 |
| Inchi | InChI=1S/C20H22O8/c1-9-6-13(11-8-16(22)28-18(11)24)26-17(23)10(9)7-15-20(2)12(19(25)27-15)4-3-5-14(20)21/h4,8,13-16,21-22H,3,5-7H2,1-2H3/t13-,14+,15-,16?,20+/m0/s1 |
| Smiles | CC1=C(C(=O)O[C@@H](C1)C2=CC(OC2=O)O)C[C@H]3[C@]4([C@@H](CCC=C4C(=O)O3)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Jamesoniella Colorata (Plant) Rel Props:Source_db:cmaup_ingredients