6H-Dibenzo(b,d)pyran-9-carboxylic acid, 1-hydroxy-3-(1-hydroxypentyl)-6,6-dimethyl-
PubChem CID: 6455303
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 66280-04-4, 6H-Dibenzo(b,d)pyran-9-carboxylic acid, 1-hydroxy-3-(1-hydroxypentyl)-6,6-dimethyl-, DTXSID40984830, 1-Hydroxy-3-(1-hydroxypentyl)-6,6-dimethyl-6H-dibenzo[b,d]pyran-9-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 505.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-hydroxy-3-(1-hydroxypentyl)-6,6-dimethylbenzo[c]chromene-9-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C21H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GCEZTYNTOTZPMN-UHFFFAOYSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -3.256 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.559 |
| Compound Name | 6H-Dibenzo(b,d)pyran-9-carboxylic acid, 1-hydroxy-3-(1-hydroxypentyl)-6,6-dimethyl- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 356.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 356.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.449030061538462 |
| Inchi | InChI=1S/C21H24O5/c1-4-5-6-16(22)13-10-17(23)19-14-9-12(20(24)25)7-8-15(14)21(2,3)26-18(19)11-13/h7-11,16,22-23H,4-6H2,1-3H3,(H,24,25) |
| Smiles | CCCCC(C1=CC(=C2C(=C1)OC(C3=C2C=C(C=C3)C(=O)O)(C)C)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients