(3S)-8-hydroxy-6-methoxy-3-[2-(4-methoxyphenyl)ethyl]-3,4-dihydroisochromen-1-one
PubChem CID: 162840943
Connections displayed (default: 10).
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| Topological Polar Surface Area | 65.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 418.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-8-hydroxy-6-methoxy-3-[2-(4-methoxyphenyl)ethyl]-3,4-dihydroisochromen-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Molecular Formula | C19H20O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZWCAEHFRCPGHJX-HNNXBMFYSA-N |
| Fcsp3 | 0.3157894736842105 |
| Logs | -5.407 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.728 |
| Compound Name | (3S)-8-hydroxy-6-methoxy-3-[2-(4-methoxyphenyl)ethyl]-3,4-dihydroisochromen-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 328.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 328.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.643756799999999 |
| Inchi | InChI=1S/C19H20O5/c1-22-14-6-3-12(4-7-14)5-8-15-9-13-10-16(23-2)11-17(20)18(13)19(21)24-15/h3-4,6-7,10-11,15,20H,5,8-9H2,1-2H3/t15-/m0/s1 |
| Smiles | COC1=CC=C(C=C1)CC[C@H]2CC3=C(C(=CC(=C3)OC)O)C(=O)O2 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agrimonia Pilosa (Plant) Rel Props:Source_db:cmaup_ingredients