1,6-dihydroxy-8-methoxy-1-methyl-2H-cyclopenta[c]isochromene-3,5-dione
PubChem CID: 162938458
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| Compound Synonyms | Rubralactone, 1,6-dihydroxy-8-methoxy-1-methyl-2H-cyclopenta[c]isochromene-3,5-dione, CHEBI:223688 |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 510.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (1S)-1,6-dihydroxy-8-methoxy-1-methyl-2H-cyclopenta[c]isochromene-3,5-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C14H12O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JIMDQSVIYNZSDI-AWEZNQCLSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -2.776 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.024 |
| Compound Name | 1,6-dihydroxy-8-methoxy-1-methyl-2H-cyclopenta[c]isochromene-3,5-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 276.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 276.063 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 276.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9638128 |
| Inchi | InChI=1S/C14H12O6/c1-14(18)5-9(16)12-11(14)7-3-6(19-2)4-8(15)10(7)13(17)20-12/h3-4,15,18H,5H2,1-2H3/t14-/m0/s1 |
| Smiles | C[C@@]1(CC(=O)C2=C1C3=C(C(=CC(=C3)OC)O)C(=O)O2)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clibadium Microcephalum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Globularia Nudicaulis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Helianthus Pumilus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Leucas Aspera (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Schkuhria Anthemoidea (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Stemona Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients