(2S,3R,6S)-2-(Hydroxy(4-Hydroxy-3,5-Dimethoxyphenyl)Methyl)-3-(5-Methoxy-3,4-Methylenedioxybenzyl)Butyrolactone
PubChem CID: 11690564
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| Compound Synonyms | (2S,3R,6S)-2-[Hydroxy(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-(5-methoxy-3,4-methylenedioxybenzyl)butyrolactone, (2S,3R,6S)-2-(Hydroxy(4-Hydroxy-3,5-Dimethoxyphenyl)Methyl)-3-(5-Methoxy-3,4-Methylenedioxybenzyl)Butyrolactone, (3S,4R)-3-((S)-hydroxy-(4-hydroxy-3,5-dimethoxyphenyl)methyl)-4-((7-methoxy-1,3-benzodioxol-5-yl)methyl)oxolan-2-one, (3S,4R)-3-[(S)-hydroxy-(4-hydroxy-3,5-dimethoxyphenyl)methyl]-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]oxolan-2-one, CHEMBL492170 |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 602.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3S,4R)-3-[(S)-hydroxy-(4-hydroxy-3,5-dimethoxyphenyl)methyl]-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]oxolan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C22H24O9 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JUFCGVIVUSQKEM-FASAQXTFSA-N |
| Fcsp3 | 0.4090909090909091 |
| Logs | -4.139 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.158 |
| Compound Name | (2S,3R,6S)-2-(Hydroxy(4-Hydroxy-3,5-Dimethoxyphenyl)Methyl)-3-(5-Methoxy-3,4-Methylenedioxybenzyl)Butyrolactone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 432.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.142 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 432.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.134686612903227 |
| Inchi | InChI=1S/C22H24O9/c1-26-14-7-12(8-15(27-2)20(14)24)19(23)18-13(9-29-22(18)25)4-11-5-16(28-3)21-17(6-11)30-10-31-21/h5-8,13,18-19,23-24H,4,9-10H2,1-3H3/t13-,18-,19+/m0/s1 |
| Smiles | COC1=CC(=CC2=C1OCO2)C[C@H]3COC(=O)[C@@H]3[C@@H](C4=CC(=C(C(=C4)OC)O)OC)O |
| 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