4-[(3-Hydroxy-4,5-dimethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one
PubChem CID: 44421674
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| Compound Synonyms | Compound NP-022819, CHEMBL225260, AKOS040737627 |
|---|---|
| Topological Polar Surface Area | 92.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 572.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[(3-hydroxy-4,5-dimethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C23H28O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AEHBVQHJSNELOD-UHFFFAOYSA-N |
| Fcsp3 | 0.4347826086956521 |
| Logs | -4.12 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.155 |
| Compound Name | 4-[(3-Hydroxy-4,5-dimethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 432.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 432.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.5225594129032265 |
| Inchi | InChI=1S/C23H28O8/c1-12-15(11-31-23(12)25)20(13-7-16(24)21(29-5)17(8-13)26-2)14-9-18(27-3)22(30-6)19(10-14)28-4/h7-10,12,15,20,24H,11H2,1-6H3 |
| Smiles | CC1C(COC1=O)C(C2=CC(=C(C(=C2)OC)OC)O)C3=CC(=C(C(=C3)OC)OC)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Peperomia Heyneana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all