(4R)-4-[(2R)-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4,5-dimethoxy-2-prop-2-enylcyclohexa-2,5-dien-1-one
PubChem CID: 163073351
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| Topological Polar Surface Area | 65.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 579.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4R)-4-[(2R)-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4,5-dimethoxy-2-prop-2-enylcyclohexa-2,5-dien-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C21H26O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FVOYNDPUIIJRIA-SZNDQCEHSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -4.332 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.867 |
| Compound Name | (4R)-4-[(2R)-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4,5-dimethoxy-2-prop-2-enylcyclohexa-2,5-dien-1-one |
| 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 | 0.0 |
| Esol | -3.8974600307692313 |
| Inchi | InChI=1S/C21H26O5/c1-6-7-16-13-21(26-5,20(25-4)12-18(16)23)14(2)10-15-8-9-17(22)19(11-15)24-3/h6,8-9,11-14,22H,1,7,10H2,2-5H3/t14-,21+/m1/s1 |
| Smiles | C[C@H](CC1=CC(=C(C=C1)O)OC)[C@]2(C=C(C(=O)C=C2OC)CC=C)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Calycinum (Plant) Rel Props:Source_db:cmaup_ingredients