methyl (2S,3S)-3,5,7-trihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromene-6-carboxylate
PubChem CID: 16085271
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| Topological Polar Surface Area | 96.2 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 486.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | methyl (2S,3S)-3,5,7-trihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromene-6-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C18H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IYHBOJQFFYKDII-KSSFIOAISA-N |
| Fcsp3 | 0.5 |
| Logs | -2.454 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.254 |
| Compound Name | methyl (2S,3S)-3,5,7-trihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromene-6-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 336.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 336.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.0296807999999995 |
| Inchi | InChI=1S/C18H24O6/c1-10(2)6-5-7-18(3)14(20)8-11-13(24-18)9-12(19)15(16(11)21)17(22)23-4/h6,9,14,19-21H,5,7-8H2,1-4H3/t14-,18-/m0/s1 |
| Smiles | CC(=CCC[C@]1([C@H](CC2=C(O1)C=C(C(=C2O)C(=O)OC)O)O)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Liatris Provincialis (Plant) Rel Props:Source_db:cmaup_ingredients