(4R)-4-[(2R)-1-(3,4-dimethoxyphenyl)propan-2-yl]-4,5-dimethoxy-2-prop-2-enylcyclohexa-2,5-dien-1-one
PubChem CID: 102445641
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 54.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 594.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4R)-4-[(2R)-1-(3,4-dimethoxyphenyl)propan-2-yl]-4,5-dimethoxy-2-prop-2-enylcyclohexa-2,5-dien-1-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Is Pains | False |
| Molecular Formula | C22H28O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MVOMQPWLJRZYDT-QRQCRPRQSA-N |
| Fcsp3 | 0.4090909090909091 |
| Rotatable Bond Count | 9.0 |
| Compound Name | (4R)-4-[(2R)-1-(3,4-dimethoxyphenyl)propan-2-yl]-4,5-dimethoxy-2-prop-2-enylcyclohexa-2,5-dien-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 372.194 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 372.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 372.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.120002644444445 |
| Inchi | InChI=1S/C22H28O5/c1-7-8-17-14-22(27-6,21(26-5)13-18(17)23)15(2)11-16-9-10-19(24-3)20(12-16)25-4/h7,9-10,12-15H,1,8,11H2,2-6H3/t15-,22+/m1/s1 |
| Smiles | C[C@H](CC1=CC(=C(C=C1)OC)OC)[C@]2(C=C(C(=O)C=C2OC)CC=C)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Calycinum (Plant) Rel Props:Source_db:cmaup_ingredients