(3R)-6-hydroxy-1'-methoxy-2,3'-dioxo-4-pentyl-5'-propylspiro[1-benzofuran-3,6'-cyclohexa-1,4-diene]-5-carboxylic acid
PubChem CID: 162994250
Connections displayed (default: 10).
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| Topological Polar Surface Area | 110.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 768.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3R)-6-hydroxy-1'-methoxy-2,3'-dioxo-4-pentyl-5'-propylspiro[1-benzofuran-3,6'-cyclohexa-1,4-diene]-5-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C23H26O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YKIVLKOVDRIXKW-QHCPKHFHSA-N |
| Fcsp3 | 0.4347826086956521 |
| Logs | -3.946 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.431 |
| Compound Name | (3R)-6-hydroxy-1'-methoxy-2,3'-dioxo-4-pentyl-5'-propylspiro[1-benzofuran-3,6'-cyclohexa-1,4-diene]-5-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 414.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 414.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.870914800000001 |
| Inchi | InChI=1S/C23H26O7/c1-4-6-7-9-15-19(21(26)27)16(25)12-17-20(15)23(22(28)30-17)13(8-5-2)10-14(24)11-18(23)29-3/h10-12,25H,4-9H2,1-3H3,(H,26,27)/t23-/m0/s1 |
| Smiles | CCCCCC1=C(C(=CC2=C1[C@@]3(C(=CC(=O)C=C3OC)CCC)C(=O)O2)O)C(=O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Solanum Viarum (Plant) Rel Props:Source_db:cmaup_ingredients