Meridinol
PubChem CID: 11079164
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| Compound Synonyms | Meridinol, 120051-54-9, (3S,4S)-3,4-bis(1,3-benzodioxol-5-ylmethyl)-3-hydroxyoxolan-2-one, 2(3H)-Furanone, 3,4-bis(1,3-benzodioxol-5-ylmethyl)dihydro-3-hydroxy-, (3S,4S)-, 2(3H)-Furanone, 3,4-bis(1,3-benzodioxol-5-ylmethyl)dihydro-3-hydroxy-, (3S-cis)-, (3S,4S)-3,4-Bis(1,3-benzodioxol-5-ylmethyl)dihydro-3-hydroxy-2(3H)-furanone, HY-N3296, AKOS032961758, DA-65347, FS-10224, CS-0023838, F93988, (3S,4S)-3,4-BIS(2H-1,3-BENZODIOXOL-5-YLMETHYL)-3-HYDROXYOXOLAN-2-ONE |
|---|---|
| Topological Polar Surface Area | 83.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 569.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3S,4S)-3,4-bis(1,3-benzodioxol-5-ylmethyl)-3-hydroxyoxolan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C20H18O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OTWLSQPCSOEBAY-XOBRGWDASA-N |
| Fcsp3 | 0.35 |
| Logs | -3.243 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.139 |
| Compound Name | Meridinol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 370.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 370.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.02180228888889 |
| Inchi | InChI=1S/C20H18O7/c21-19-20(22,8-13-2-4-16-18(7-13)27-11-25-16)14(9-23-19)5-12-1-3-15-17(6-12)26-10-24-15/h1-4,6-7,14,22H,5,8-11H2/t14-,20-/m0/s1 |
| Smiles | C1[C@@H]([C@](C(=O)O1)(CC2=CC3=C(C=C2)OCO3)O)CC4=CC5=C(C=C4)OCO5 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lepechinia Caulescens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Maprounea Guianensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Peritassa Campestris (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Pseudotsuga Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Torreya Fargesii (Plant) Rel Props:Source_db:cmaup_ingredients