Divaricataester B
PubChem CID: 101866714
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| Compound Synonyms | Divaricataester B, 1049708-13-5, 5H-Furo(3,2-g)(1)benzopyran-7-carboxylic acid, 2,3-dihydro-2-(1-hydroxy-1-methylethyl)-4-methoxy-5-oxo-, ethyl ester, (2S)-, ethyl (2R)-2-(2-hydroxypropan-2-yl)-4-methoxy-5-oxo-2,3-dihydrofuro(3,2-g)chromene-7-carboxylate, ethyl (2R)-2-(2-hydroxypropan-2-yl)-4-methoxy-5-oxo-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate, DTXSID601347926 |
|---|---|
| Topological Polar Surface Area | 91.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 582.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | ethyl (2R)-2-(2-hydroxypropan-2-yl)-4-methoxy-5-oxo-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C18H20O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CHXGEXUSMGVBKI-CQSZACIVSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -3.454 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.918 |
| Compound Name | Divaricataester B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 348.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 348.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4886762 |
| Inchi | InChI=1S/C18H20O7/c1-5-23-17(20)13-7-10(19)15-12(24-13)8-11-9(16(15)22-4)6-14(25-11)18(2,3)21/h7-8,14,21H,5-6H2,1-4H3/t14-/m1/s1 |
| Smiles | CCOC(=O)C1=CC(=O)C2=C(C3=C(C=C2O1)O[C@H](C3)C(C)(C)O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Saposhnikovia Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients