methyl 4-[(1R)-1-[2,4-dihydroxy-6-methoxy-3-(3-phenylpropanoyl)phenyl]-3-methylbut-2-enyl]-3-hydroxybenzoate
PubChem CID: 162872251
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| Topological Polar Surface Area | 113.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 755.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | methyl 4-[(1R)-1-[2,4-dihydroxy-6-methoxy-3-(3-phenylpropanoyl)phenyl]-3-methylbut-2-enyl]-3-hydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.2 |
| Molecular Formula | C29H30O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YKJMSSNBIZFZTP-OAQYLSRUSA-N |
| Fcsp3 | 0.2413793103448276 |
| Logs | -3.586 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.827 |
| Compound Name | methyl 4-[(1R)-1-[2,4-dihydroxy-6-methoxy-3-(3-phenylpropanoyl)phenyl]-3-methylbut-2-enyl]-3-hydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 490.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 490.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 490.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.491122400000001 |
| Inchi | InChI=1S/C29H30O7/c1-17(2)14-21(20-12-11-19(15-23(20)31)29(34)36-4)26-25(35-3)16-24(32)27(28(26)33)22(30)13-10-18-8-6-5-7-9-18/h5-9,11-12,14-16,21,31-33H,10,13H2,1-4H3/t21-/m1/s1 |
| Smiles | CC(=C[C@H](C1=C(C=C(C=C1)C(=O)OC)O)C2=C(C=C(C(=C2O)C(=O)CCC3=CC=CC=C3)O)OC)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Piper Aduncum (Plant) Rel Props:Source_db:cmaup_ingredients