(4S)-4-acetyl-6,8-dihydroxy-5-methyl-3,4-dihydroisochromen-1-one
PubChem CID: 38355052
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 83.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 340.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4S)-4-acetyl-6,8-dihydroxy-5-methyl-3,4-dihydroisochromen-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C12H12O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WFDOCQCQSHVYKH-ZETCQYMHSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -2.641 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.728 |
| Compound Name | (4S)-4-acetyl-6,8-dihydroxy-5-methyl-3,4-dihydroisochromen-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 236.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.068 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 236.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3880590705882354 |
| Inchi | InChI=1S/C12H12O5/c1-5-8(14)3-9(15)11-10(5)7(6(2)13)4-17-12(11)16/h3,7,14-15H,4H2,1-2H3/t7-/m0/s1 |
| Smiles | CC1=C2[C@@H](COC(=O)C2=C(C=C1O)O)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