(2S,3S)-2-(5-Methoxy-3,4-methylenedioxybenzyl)-3-(3,4-methylenedioxybenzyl) butyrolactone
PubChem CID: 11509246
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| Compound Synonyms | CHEMBL493854, (2S,3S)-2-(5-Methoxy-3,4-methylenedioxybenzyl)-3-(3,4-methylenedioxybenzyl) butyrolactone, (2S,3S)-2-(5-Methoxy-3,4-methylenedioxybenzyl)-3-(3,4-methylenedioxybenzyl)butyrolactone, InChI=1/C21H20O7/c1-23-18-7-13(8-19-20(18)28-11-27-19)5-15-14(9-24-21(15)22)4-12-2-3-16-17(6-12)26-10-25-16/h2-3,6-8,14-15H,4-5,9-11H2,1H3/t14-,15+/m1/s |
|---|---|
| Topological Polar Surface Area | 72.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 569.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3S,4S)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]oxolan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C21H20O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GDOAQHHMFNQXLJ-CABCVRRESA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -5.367 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.464 |
| Compound Name | (2S,3S)-2-(5-Methoxy-3,4-methylenedioxybenzyl)-3-(3,4-methylenedioxybenzyl) butyrolactone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 384.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 384.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.497223657142857 |
| Inchi | InChI=1S/C21H20O7/c1-23-18-7-13(8-19-20(18)28-11-27-19)5-15-14(9-24-21(15)22)4-12-2-3-16-17(6-12)26-10-25-16/h2-3,6-8,14-15H,4-5,9-11H2,1H3/t14-,15+/m1/s1 |
| Smiles | COC1=CC(=CC2=C1OCO2)C[C@H]3[C@@H](COC3=O)CC4=CC5=C(C=C4)OCO5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Arborescens (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Peperomia Duclouxii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Vitis Coignetiae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all