(2S,3S)-2-(3,4-Dihydroxy-5-Methoxybenzyl)-3-(5-Methoxy-3,4-Methylenedioxybenzyl)Butyrolactone
PubChem CID: 11625522
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| Compound Synonyms | (2S,3S)-2-(3,4-Dihydroxy-5-methoxybenzyl)-3-(5-methoxy-3,4-methylenedioxybenzyl)butyrolactone, (3S,4S)-3-((3,4-dihydroxy-5-methoxyphenyl)methyl)-4-((7-methoxy-1,3-benzodioxol-5-yl)methyl)oxolan-2-one, (3S,4S)-3-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]oxolan-2-one, CHEMBL523313 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 571.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3S,4S)-3-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]oxolan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C21H22O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LGXHPTUKHKWYCU-KGLIPLIRSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -4.28 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.113 |
| Compound Name | (2S,3S)-2-(3,4-Dihydroxy-5-Methoxybenzyl)-3-(5-Methoxy-3,4-Methylenedioxybenzyl)Butyrolactone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 402.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 402.131 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 402.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.179180696551725 |
| Inchi | InChI=1S/C21H22O8/c1-25-16-6-12(5-15(22)19(16)23)4-14-13(9-27-21(14)24)3-11-7-17(26-2)20-18(8-11)28-10-29-20/h5-8,13-14,22-23H,3-4,9-10H2,1-2H3/t13-,14+/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O)O)C[C@H]2[C@@H](COC2=O)CC3=CC4=C(C(=C3)OC)OCO4 |
| Nring | 4.0 |
| 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