(4R,6S)-4-(4,5-dimethoxy-2-prop-2-enylphenoxy)-3,4-dimethoxy-6-prop-2-enylcyclohex-2-en-1-one
PubChem CID: 163062195
Connections displayed (default: 10).
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| Topological Polar Surface Area | 63.2 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 586.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4R,6S)-4-(4,5-dimethoxy-2-prop-2-enylphenoxy)-3,4-dimethoxy-6-prop-2-enylcyclohex-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C22H28O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JYXLTLQGCJMUEX-KSFYIVLOSA-N |
| Fcsp3 | 0.4090909090909091 |
| Logs | -4.579 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.308 |
| Compound Name | (4R,6S)-4-(4,5-dimethoxy-2-prop-2-enylphenoxy)-3,4-dimethoxy-6-prop-2-enylcyclohex-2-en-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 388.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 388.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.109523428571429 |
| Inchi | InChI=1S/C22H28O6/c1-7-9-15-11-19(24-3)20(25-4)13-18(15)28-22(27-6)14-16(10-8-2)17(23)12-21(22)26-5/h7-8,11-13,16H,1-2,9-10,14H2,3-6H3/t16-,22+/m0/s1 |
| Smiles | COC1=CC(=O)[C@H](C[C@@]1(OC)OC2=CC(=C(C=C2CC=C)OC)OC)CC=C |
| 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