(E)-6-(5-hydroxy-2-methoxy-3-methylphenyl)-1-[(1R,2R)-2-[(E)-4-hydroxy-4-methylpent-2-enoyl]-1,2-dimethylcyclopentyl]-4-methylhex-4-en-2-one
PubChem CID: 23426484
Connections displayed (default: 10).
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| Topological Polar Surface Area | 83.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 766.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (E)-6-(5-hydroxy-2-methoxy-3-methylphenyl)-1-[(1R,2R)-2-[(E)-4-hydroxy-4-methylpent-2-enoyl]-1,2-dimethylcyclopentyl]-4-methylhex-4-en-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.1 |
| Molecular Formula | C28H40O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KKCZRODZKAGQFG-WVMMAZAPSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -4.5 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.521 |
| Compound Name | (E)-6-(5-hydroxy-2-methoxy-3-methylphenyl)-1-[(1R,2R)-2-[(E)-4-hydroxy-4-methylpent-2-enoyl]-1,2-dimethylcyclopentyl]-4-methylhex-4-en-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.288 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 456.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.3586080545454555 |
| Inchi | InChI=1S/C28H40O5/c1-19(9-10-21-17-22(29)16-20(2)25(21)33-7)15-23(30)18-27(5)12-8-13-28(27,6)24(31)11-14-26(3,4)32/h9,11,14,16-17,29,32H,8,10,12-13,15,18H2,1-7H3/b14-11+,19-9+/t27-,28+/m1/s1 |
| Smiles | CC1=CC(=CC(=C1OC)C/C=C(\C)/CC(=O)C[C@]2(CCC[C@@]2(C)C(=O)/C=C/C(C)(C)O)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Handelia Trichophylla (Plant) Rel Props:Source_db:cmaup_ingredients