Basic information
- CAS
65560-06-7- Standard SMILES
Oc1ccc([C@@H]2[C@@H]([C@@H](O)c3ccc(O)c(O)c3)OC[C@H]2O)cc1O- InChIKey
OVFIRUOQFSGCID-QZWWFDLISA-N- Molecular formula
- C17H18O7
- Average molar mass
- 334.3 g/mol
- Monoisotopic mass
- 334.10525291
Names & identifiers
- Preferred name
- 4-[(2S,3S,4S)-2-[(S)-(3,4-dihydroxyphenyl)-hydroxymethyl]-4-hydroxyoxolan-3-yl]benzene-1,2-diol
- IUPAC
- 4-[(2S,3S,4S)-2-[(S)-(3,4-dihydroxyphenyl)-hydroxymethyl]-4-hydroxyoxolan-3-yl]benzene-1,2-diol
- English name
- 4-[(2S)-2α-[(S)-(3,4-Dihydroxyphenyl)hydroxymethyl]tetrahydro-4α-hydroxyfuran-3β-yl]-1,2-benzenediol
- Molecular formula
- C17H18O7
- Molecular weight
- 334.32
Names & synonyms
Hydroxymetasequirin AD-Arabinitol, 1,4-anhydro-3-deoxy-5-C-(3,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)-, (5S)-4-[(2S)-2α-[(S)-(3,4-Dihydroxyphenyl)hydroxymethyl]tetrahydro-4α-hydroxyfuran-3β-yl]-1,2-benzenediol
Database identifiers
- CAS
65560-06-7- PubChem CID
- 101316779
- Nikkaji
- J18.232J
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 131 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 3
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 420
Physicochemical properties
- Boiling point
- 687.374 · 687.374±55.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.583 · 1.583±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 9.557 · 9.557±0.10(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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