(3S,4S)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-2-one
PubChem CID: 11176633
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| Compound Synonyms | CHEMBL522851 |
|---|---|
| Topological Polar Surface Area | 83.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 527.0 |
| 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-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C21H22O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DZBHCHXEAGTVGF-CABCVRRESA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -4.923 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.402 |
| Compound Name | (3S,4S)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 386.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 386.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.317722857142858 |
| Inchi | InChI=1S/C21H22O7/c1-24-18-8-13(9-19(25-2)20(18)22)6-15-14(10-26-21(15)23)5-12-3-4-16-17(7-12)28-11-27-16/h3-4,7-9,14-15,22H,5-6,10-11H2,1-2H3/t14-,15+/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)C[C@H]2[C@@H](COC2=O)CC3=CC4=C(C=C3)OCO4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Peperomia Duclouxii (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Peperomia Heyneana (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Peperomia Pellucida (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Peperomia Proctorii (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Peperomia Tetraphylla (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Peperomia Villipetiola (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Peperomia Vulcanica (Plant) Rel Props:Reference: