Basic information
- CAS
18836-12-9- Standard SMILES
Cc1cc(=O)c2c(O)c3c(cc2o1)OCC(O)(CO)C=C3- InChIKey
IVVDHMXDSFGHMC-UHFFFAOYSA-N- Molecular formula
- C15H14O6
- Average molar mass
- 290.27 g/mol
- Monoisotopic mass
- 290.07903816
Overview
Ptaeroglycol is an oxacycle.
Names & identifiers
- Preferred name
- 4H-Pyrano(3,2-h)(1)benzoxepin-4-one, 8,9-dihydro-5,8-dihydroxy-8-(hydroxymethyl)-2-methyl-
- IUPAC
- 5,8-dihydroxy-8-(hydroxymethyl)-2-methyl-9H-pyrano[3,2-h][1]benzoxepin-4-one
- English name
- 8,9-Dihydro-5,8-dihydroxy-8-hydroxymethyl-2-methyl-4H-pyrano[3,2-h][1]benzoxepin-4-one
- Molecular formula
- C15H14O6
- Molecular weight
- 290.27
Names & synonyms
Ptaeroglycol18836-12-95,8-dihydroxy-8-(hydroxymethyl)-2-methyl-9H-pyrano[3,2-h][1]benzoxepin-4-oneDTXSID503316995,8-dihydroxy-8-(hydroxymethyl)-2-methyl-9H-pyrano(3,2-h)(1)benzoxepin-4-oneRefChem:935824DTXCID502827934H-Pyrano(3,2-h)(1)benzoxepin-4-one, 8,9-dihydro-5,8-dihydroxy-8-(hydroxymethyl)-2-methyl-C09030AC1L9C1NCTK8H3989CHEBI:8624
Show more names
PteroglycolCneorum-Chromon-F8,9-Dihydro-5,8-dihydroxy-8-hydroxymethyl-2-methyl-4H-pyrano[3,2-h][1]benzoxepin-4-one4H-Pyrano[3,2-h][1]benzoxepin-4-one, 8,9-dihydro-5,8-dihydroxy-8-(hydroxymethyl)-2-methyl- (8CI,9CI)
SCHEMBL31237552Q271081175,8-Dihydroxy-8-(hydroxymethyl)-2-methyl-8,9-dihydro-4H-pyrano[3,2-h][1]benzoxepin-4-one
Database identifiers
- CAS
18836-12-9- PubChem CID
- 441981
- DTXSID
DTXSID50331699- ChEBI
CHEBI:8624- Nikkaji
- J15.546B
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 96.2 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 1
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 498
Physicochemical properties
- Melting point
- 234 °C · 234 °C
- Boiling point
- 557.4 · 557.4±50.0 °C(Predicted)
- Density
- 1.477 · 1.477±0.06 g/cm3(Predicted)
- pka
- 6.2 · 6.20±0.60(Predicted)
Chemistry & industry
Additional notes
DefinitionChEBI: Ptaeroglycol is an oxacycle.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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