Ptaeroglycol
PubChem CID: 441981
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| Compound Synonyms | Ptaeroglycol, 18836-12-9, 5,8-dihydroxy-8-(hydroxymethyl)-2-methyl-9H-pyrano[3,2-h][1]benzoxepin-4-one, C09030, AC1L9C1N, CTK8H3989, CHEBI:8624, DTXSID50331699, Q27108117, 8,9-Dihydro-5,8-dihydroxy-8-hydroxymethyl-2-methyl-4H-pyrano[3,2-h][1]benzoxepin-4-one |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 498.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,8-dihydroxy-8-(hydroxymethyl)-2-methyl-9H-pyrano[3,2-h][1]benzoxepin-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C15H14O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IVVDHMXDSFGHMC-UHFFFAOYSA-N |
| Fcsp3 | 0.2666666666666666 |
| Logs | -3.948 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.838 |
| Compound Name | Ptaeroglycol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 290.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 290.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 290.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.020561152380952 |
| Inchi | InChI=1S/C15H14O6/c1-8-4-10(17)13-12(21-8)5-11-9(14(13)18)2-3-15(19,6-16)7-20-11/h2-5,16,18-19H,6-7H2,1H3 |
| Smiles | CC1=CC(=O)C2=C(C3=C(C=C2O1)OCC(C=C3)(CO)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cneorum Pulverulentum (Plant) Rel Props:Source_db:cmaup_ingredients