5-Benzofuranmethanol, 4,7-dimethoxy-6-(2-(hexahydro-1H-azepin-1-yl)ethoxy)-alpha-(2-(4-hydroxyphenyl)ethyl)-
Basic information
- CAS
40681-08-1- Standard SMILES
COc1c(C(O)CCc2ccc(O)cc2)c(OCCN2CCCCCC2)c(OC)c2occc12- InChIKey
WYHXFZRRIPUGQG-UHFFFAOYSA-N- Molecular formula
- C27H35NO6
- Average molar mass
- 469.6 g/mol
- Monoisotopic mass
- 469.24643784
Names & identifiers
- Preferred name
- 5-Benzofuranmethanol, 4,7-dimethoxy-6-(2-(hexahydro-1H-azepin-1-yl)ethoxy)-alpha-(2-(4-hydroxyphenyl)ethyl)-
- IUPAC
- 4-[3-[6-[2-(azepan-1-yl)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-hydroxypropyl]phenol
- English name
- 4,7-Dimethoxy-6-[2-(hexahydro-1H-azepin-1-yl)ethoxy]-α-[2-(4-hydroxyphenyl)ethyl]-5-benzofuranmethanol
- Molecular formula
- C27H35NO6
- Molecular weight
- 469.58
Names & synonyms
BRN 167218640681-08-15-Benzofuranmethanol, 4,7-dimethoxy-6-(2-(hexahydro-1H-azepin-1-yl)ethoxy)-alpha-(2-(4-hydroxyphenyl)ethyl)-RefChem:301187DTXSID809610894-(3-{6-[2-(Azepan-1-yl)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl}-3-hydroxypropyl)phenolReaxys ID: 16721864,7-Dimethoxy-6-[2-(hexahydro-1H-azepin-1-yl)ethoxy]-α-[2-(4-hydroxyphenyl)ethyl]-5-benzofuranmethanol5-Benzofuranmethanol, 6-[2-(hexahydro-1H-azepin-1-yl)ethoxy]-α-[2-(4-hydroxyphenyl)ethyl]-4,7-dimethoxy-
Database identifiers
- CAS
40681-08-1- PubChem CID
- 38616
- DTXSID
DTXSID80961089- Nikkaji
- J76.286E
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 84.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 10
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 577
Physicochemical properties
- Boiling point
- 650.4 · 650.4±55.0 °C(Predicted)
- Density
- 1.195 · 1.195±0.06 g/cm3(Predicted)
- pka
- 10.05 · 10.05±0.15(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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