(3S,4S)-3,4-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]oxolan-2-one
PubChem CID: 11154204
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| Compound Synonyms | CHEMBL491694 |
|---|---|
| Topological Polar Surface Area | 81.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 614.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3S,4S)-3,4-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]oxolan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C22H22O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SPICWNPCROOQRU-CABCVRRESA-N |
| Fcsp3 | 0.4090909090909091 |
| Logs | -5.033 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.403 |
| Compound Name | (3S,4S)-3,4-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]oxolan-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 414.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.131 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 414.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.577342000000002 |
| Inchi | InChI=1S/C22H22O8/c1-24-16-5-12(7-18-20(16)29-10-27-18)3-14-9-26-22(23)15(14)4-13-6-17(25-2)21-19(8-13)28-11-30-21/h5-8,14-15H,3-4,9-11H2,1-2H3/t14-,15+/m1/s1 |
| Smiles | COC1=CC(=CC2=C1OCO2)C[C@@H]3COC(=O)[C@H]3CC4=CC5=C(C(=C4)OC)OCO5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Peperomia Duclouxii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all