(2S)-2,3-Dihydro-5-hydroxy-7-methoxy-8-(3-methyl-2-buten-1-yl)-2-(2,4,6-trimethoxyphenyl)-4H-1-benzopyran-4-one
PubChem CID: 15298901
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| Compound Synonyms | 151171-29-8, (2S)-2,3-Dihydro-5-hydroxy-7-methoxy-8-(3-methyl-2-buten-1-yl)-2-(2,4,6-trimethoxyphenyl)-4H-1-benzopyran-4-one, 236AAL6NCL, CHEMBL466985, DTXSID501108193, (2S)-5-hydroxy-7-methoxy-8-(3-methylbut-2-en-1-yl)-2-(2,4,6-trimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one, 4H-1-Benzopyran-4-one, 2,3-dihydro-5-hydroxy-7-methoxy-8-(3-methyl-2-buten-1-yl)-2-(2,4,6-trimethoxyphenyl)-, (2S)-, 4H-1-Benzopyran-4-one, 2,3-dihydro-5-hydroxy-7-methoxy-8-(3-methyl-2-butenyl)-2-(2,4,6-trimethoxyphenyl)-, (S)- |
|---|---|
| Topological Polar Surface Area | 83.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 617.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2S)-5-hydroxy-7-methoxy-8-(3-methylbut-2-enyl)-2-(2,4,6-trimethoxyphenyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.9 |
| Molecular Formula | C24H28O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CQHDMUSZBYPHBO-NRFANRHFSA-N |
| Fcsp3 | 0.375 |
| Logs | -4.985 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.735 |
| Compound Name | (2S)-2,3-Dihydro-5-hydroxy-7-methoxy-8-(3-methyl-2-buten-1-yl)-2-(2,4,6-trimethoxyphenyl)-4H-1-benzopyran-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 428.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 428.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.414333812903227 |
| Inchi | InChI=1S/C24H28O7/c1-13(2)7-8-15-18(28-4)11-16(25)22-17(26)12-21(31-24(15)22)23-19(29-5)9-14(27-3)10-20(23)30-6/h7,9-11,21,25H,8,12H2,1-6H3/t21-/m0/s1 |
| Smiles | CC(=CCC1=C(C=C(C2=C1O[C@@H](CC2=O)C3=C(C=C(C=C3OC)OC)OC)O)OC)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
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