(-)-Bisdechlorogeodin
PubChem CID: 6857341
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| Compound Synonyms | (-)-Bisdechlorogeodin, 59187-35-8, (2R)-bisdechlorogeodin, CHEBI:15391, DTXSID60425876, methyl (2R)-4-hydroxy-6-methyl-4'-oxo-3H-spiro[1-benzofuran-2,1'-cyclohexa[2,5]diene]-2'-carboxylate, methyl (2R)-4-hydroxy-6-methyl-4'-oxo-3H-spiro(1-benzofuran-2,1'-cyclohexa(2,5)diene)-2'-carboxylate, DTXCID80376710, methyl (2R)-4-hydroxy-5'-methoxy-6-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexa-1,4-diene]-1'-carboxylate, C03040, Q27089411 |
|---|---|
| Topological Polar Surface Area | 99.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 662.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | methyl (2R)-4-hydroxy-5'-methoxy-6-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexa-1,4-diene]-1'-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C17H14O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JCMPRFCVZKOFIT-QGZVFWFLSA-N |
| Fcsp3 | 0.2352941176470588 |
| Logs | -4.034 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.292 |
| Compound Name | (-)-Bisdechlorogeodin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 330.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.074 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 330.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9647104 |
| Inchi | InChI=1S/C17H14O7/c1-8-4-11(19)14-12(5-8)24-17(15(14)20)10(16(21)23-3)6-9(18)7-13(17)22-2/h4-7,19H,1-3H3/t17-/m1/s1 |
| Smiles | CC1=CC(=C2C(=C1)O[C@]3(C2=O)C(=CC(=O)C=C3OC)C(=O)OC)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Echinops Spinosissimus (Plant) Rel Props:Source_db:cmaup_ingredients