(3R)-6-hydroxy-1'-methoxy-2,3'-dioxo-4,5'-dipentylspiro[1-benzofuran-3,6'-cyclohexa-1,4-diene]-5-carboxylic acid
PubChem CID: 90478746
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| Compound Synonyms | CHEBI:144193 |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 798.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3R)-6-hydroxy-1'-methoxy-2,3'-dioxo-4,5'-dipentylspiro[1-benzofuran-3,6'-cyclohexa-1,4-diene]-5-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 5.6 |
| Molecular Formula | C25H30O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LOGCRVAWKCZXQM-VWLOTQADSA-N |
| Fcsp3 | 0.48 |
| Logs | -3.728 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.745 |
| Compound Name | (3R)-6-hydroxy-1'-methoxy-2,3'-dioxo-4,5'-dipentylspiro[1-benzofuran-3,6'-cyclohexa-1,4-diene]-5-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 442.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 442.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.5839996 |
| Inchi | InChI=1S/C25H30O7/c1-4-6-8-10-15-12-16(26)13-20(31-3)25(15)22-17(11-9-7-5-2)21(23(28)29)18(27)14-19(22)32-24(25)30/h12-14,27H,4-11H2,1-3H3,(H,28,29)/t25-/m0/s1 |
| Smiles | CCCCCC1=CC(=O)C=C([C@]12C3=C(C=C(C(=C3CCCCC)C(=O)O)O)OC2=O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Solanum Viarum (Plant) Rel Props:Source_db:cmaup_ingredients