(3R,4S)-3-(4-hydroxy-3,5-dimethoxybenzoyl)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]oxolan-2-one
PubChem CID: 11654870
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| Compound Synonyms | CHEMBL492161, InChI=1/C22H22O9/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/h5-8,13,18,24H,4,9-10H2,1-3H3/t13-,18-/m1/s |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 641.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R,4S)-3-(4-hydroxy-3,5-dimethoxybenzoyl)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]oxolan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C22H22O9 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SBFWGSQTPPNJCO-FZKQIMNGSA-N |
| Fcsp3 | 0.3636363636363636 |
| Logs | -4.803 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.479 |
| Compound Name | (3R,4S)-3-(4-hydroxy-3,5-dimethoxybenzoyl)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]oxolan-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 430.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 430.126 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 430.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.235587412903228 |
| Inchi | InChI=1S/C22H22O9/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/h5-8,13,18,24H,4,9-10H2,1-3H3/t13-,18-/m1/s1 |
| Smiles | COC1=CC(=CC2=C1OCO2)C[C@@H]3COC(=O)[C@H]3C(=O)C4=CC(=C(C(=C4)OC)O)OC |
| 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