Norisoguaiacin
Basic information
- CAS
50376-42-6- Standard SMILES
COc1cc([C@@H]2c3cc(O)c(O)cc3C[C@@H](C)[C@H]2C)ccc1O- InChIKey
OOLXLJYOMPTXOB-XCJKDKRRSA-N- Molecular formula
- C19H22O4
- Average molar mass
- 314.4 g/mol
- Monoisotopic mass
- 314.15180918
Overview
See also: Larrea tridentata whole (part of).
Names & identifiers
- Preferred name
- Norisoguaiacin
- IUPAC
- (5R,6R,7R)-5-(4-hydroxy-3-methoxyphenyl)-6,7-dimethyl-5,6,7,8-tetrahydronaphthalene-2,3-diol
- English name
- norisoguaiacin
- Molecular formula
- C19H22O4
- Molecular weight
- 314.38
Names & synonyms
Norisoguaiacin50376-42-64O99323A5XDTXSID401984352,3-Naphthalenediol, 5,6,7,8-tetrahydro-5-(4-hydroxy-3-methoxyphenyl)-6,7-dimethyl-, (5R-(5alpha,6beta,7beta))-RefChem:43820DTXCID70120926(5R,6R,7R)-5-(4-hydroxy-3-methoxyphenyl)-6,7-dimethyl-5,6,7,8-tetrahydronaphthalene-2,3-diolUNII-4O99323A5X6-O-DEMETHYLISOGUAIACINQ272602872,3-NAPHTHALENEDIOL, 5,6,7,8-TETRAHYDRO-5-(4-HYDROXY-3-METHOXYPHENYL)-6,7-DIMETHYL-, (5R,6R,7R)-
Show more names
2,3-NAPHTHALENEDIOL, 5,6,7,8-TETRAHYDRO-5-(4-HYDROXY-3-METHOXYPHENYL)-6,7-DIMETHYL-, (5R-(5.ALPHA.,6.BETA.,7.BETA.))-
Database identifiers
- CAS
50376-42-6- PubChem CID
- 170835
- DTXSID
DTXSID40198435- UNII
- 4O99323A5X
- Nikkaji
- J3.163.240D
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 69.9 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 401
Physicochemical properties
- Boiling point
- 500.3 · 500.3±50.0 °C(Predicted)
- Density
- 1.21 · 1.210±0.06 g/cm3(Predicted)
- pka
- 10.08 · 10.08±0.35(Predicted)
- LogP
- 3.836 · 3.836 (est)
- FDA UNII
- 4 O99323A5X · 4O99323A5X
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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