(2R,4S,7R,8R)-4,7,8-trihydroxy-6,6,8-trimethyl-2-phenyl-2,3,4,7-tetrahydrochromen-5-one
PubChem CID: 163030145
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| Topological Polar Surface Area | 87.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 532.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2R,4S,7R,8R)-4,7,8-trihydroxy-6,6,8-trimethyl-2-phenyl-2,3,4,7-tetrahydrochromen-5-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Molecular Formula | C18H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CVXOYIJKVIQSDJ-IOSJPCBOSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.884 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.578 |
| Compound Name | (2R,4S,7R,8R)-4,7,8-trihydroxy-6,6,8-trimethyl-2-phenyl-2,3,4,7-tetrahydrochromen-5-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 318.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 318.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.21813127826087 |
| Inchi | InChI=1S/C18H22O5/c1-17(2)14(20)13-11(19)9-12(10-7-5-4-6-8-10)23-15(13)18(3,22)16(17)21/h4-8,11-12,16,19,21-22H,9H2,1-3H3/t11-,12+,16+,18-/m0/s1 |
| Smiles | C[C@]1([C@@H](C(C(=O)C2=C1O[C@H](C[C@@H]2O)C3=CC=CC=C3)(C)C)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Flagellaris (Plant) Rel Props:Source_db:cmaup_ingredients