(3R,4R)-4-acetyl-6,8-dihydroxy-3-methoxy-5-methyl-3,4-dihydroisochromen-1-one
PubChem CID: 162867920
Connections displayed (default: 10).
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| Topological Polar Surface Area | 93.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 381.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R,4R)-4-acetyl-6,8-dihydroxy-3-methoxy-5-methyl-3,4-dihydroisochromen-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C13H14O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JUGIRXVYDNMGDT-ZWNOBZJWSA-N |
| Fcsp3 | 0.3846153846153846 |
| Logs | -2.843 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.187 |
| Compound Name | (3R,4R)-4-acetyl-6,8-dihydroxy-3-methoxy-5-methyl-3,4-dihydroisochromen-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 266.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 266.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 266.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.487028010526315 |
| Inchi | InChI=1S/C13H14O6/c1-5-7(15)4-8(16)11-9(5)10(6(2)14)13(18-3)19-12(11)17/h4,10,13,15-16H,1-3H3/t10-,13-/m1/s1 |
| Smiles | CC1=C2[C@H]([C@@H](OC(=O)C2=C(C=C1O)O)OC)C(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cocculus Pendulus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pimelea Simplex (Plant) Rel Props:Source_db:cmaup_ingredients