methyl (2R)-5,7-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)chromene-6-carboxylate
PubChem CID: 162918953
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| Topological Polar Surface Area | 76.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 494.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | methyl (2R)-5,7-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)chromene-6-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C18H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ISXRKJIYVLBKLB-GOSISDBHSA-N |
| Fcsp3 | 0.3888888888888889 |
| Logs | -3.716 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.069 |
| Compound Name | methyl (2R)-5,7-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)chromene-6-carboxylate |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.50563127826087 |
| Inchi | InChI=1S/C18H22O5/c1-11(2)6-5-8-18(3)9-7-12-14(23-18)10-13(19)15(16(12)20)17(21)22-4/h6-7,9-10,19-20H,5,8H2,1-4H3/t18-/m1/s1 |
| Smiles | CC(=CCC[C@@]1(C=CC2=C(O1)C=C(C(=C2O)C(=O)OC)O)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Liatris Provincialis (Plant) Rel Props:Source_db:cmaup_ingredients