(-)-(7R,8R)-Virolin
PubChem CID: 51536521
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| Compound Synonyms | (-)-(7R,8R)-Virolin, CHEBI:69674, CHEMBL2313010, Q27138015 |
|---|---|
| Topological Polar Surface Area | 57.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 427.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,2R)-1-(3,4-dimethoxyphenyl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-1-ol |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C21H26O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NUDWCJJMQATDKB-GJXMQXPMSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -4.178 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.045 |
| Compound Name | (-)-(7R,8R)-Virolin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 358.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 358.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.452529261538461 |
| Inchi | InChI=1S/C21H26O5/c1-6-7-15-8-10-18(19(12-15)24-4)26-14(2)21(22)16-9-11-17(23-3)20(13-16)25-5/h6-14,21-22H,1-5H3/b7-6+/t14-,21+/m1/s1 |
| Smiles | C/C=C/C1=CC(=C(C=C1)O[C@H](C)[C@@H](C2=CC(=C(C=C2)OC)OC)O)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acorus Gramineus (Plant) Rel Props:Source_db:cmaup_ingredients