(7R,8R,8aR)-3-[(E)-2-[(4R,5S)-5-[(2S)-butan-2-yl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethenyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one
PubChem CID: 101519297
Connections displayed (default: 10).
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| Topological Polar Surface Area | 85.2 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 735.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (7R,8R,8aR)-3-[(E)-2-[(4R,5S)-5-[(2S)-butan-2-yl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethenyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C22H32O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IWEMHAGFVAXHLO-VEKXZWMCSA-N |
| Fcsp3 | 0.6818181818181818 |
| Logs | -3.896 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.622 |
| Compound Name | (7R,8R,8aR)-3-[(E)-2-[(4R,5S)-5-[(2S)-butan-2-yl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethenyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 392.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 392.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 392.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.1245504000000004 |
| Inchi | InChI=1S/C22H32O6/c1-7-13(2)19-21(5,28-20(3,4)27-19)9-8-15-10-14-11-17(23)22(6,25)18(24)16(14)12-26-15/h8-11,13,16,18-19,24-25H,7,12H2,1-6H3/b9-8+/t13-,16-,18+,19-,21+,22-/m0/s1 |
| Smiles | CC[C@H](C)[C@H]1[C@@](OC(O1)(C)C)(C)/C=C/C2=CC3=CC(=O)[C@]([C@@H]([C@H]3CO2)O)(C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rabdosia Longituba (Plant) Rel Props:Source_db:cmaup_ingredients