Monomethylsulochrin
PubChem CID: 23872041
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| Compound Synonyms | Monomethylsulochrin, 10056-14-1, methyl 5-hydroxy-2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxybenzoate, 5-hydroxy-2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxy-benzoic acid, methyl ester, MLS004256137, CHEMBL61100, MEGxm0_000131, ACon0_000927, ACon1_000924, CHEBI:200576, HY-N8406, KAA05614, AKOS040762066, NCGC00169225-01, DA-65603, SMR003081022, F92724, BRD-K01160025-001-01-5, 5-hydroxy-2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxybenzoic acid methyl ester, NCGC00169225-02!methyl 5-hydroxy-2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxybenzoate |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 480.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 5-hydroxy-2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxybenzoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C18H18O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XJOBKBUGVMLSEJ-UHFFFAOYSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -3.872 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.707 |
| Compound Name | Monomethylsulochrin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 346.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 346.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.006577 |
| Inchi | InChI=1S/C18H18O7/c1-9-5-12(20)16(13(6-9)23-2)17(21)15-11(18(22)25-4)7-10(19)8-14(15)24-3/h5-8,19-20H,1-4H3 |
| Smiles | CC1=CC(=C(C(=C1)OC)C(=O)C2=C(C=C(C=C2OC)O)C(=O)OC)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
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