Hedyotisol B
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Basic information
- CAS
95839-45-5- Standard SMILES
COc1cc(C(O)C(CO)Oc2c(OC)cc(C3OCC4C(c5cc(OC)c(OC(CO)C(O)c6ccc(O)c(OC)c6)c(OC)c5)OCC34)cc2OC)ccc1O- InChIKey
LSWNERGQFCAXLI-UHFFFAOYSA-N- Molecular formula
- C42H50O16
- Average molar mass
- 810.8 g/mol
- Monoisotopic mass
- 810.3098855
Overview
Hedyotisol B has been reported in Euonymus alatus and Tarenna with data available.
Names & identifiers
- Preferred name
- Hedyotisol B
- IUPAC
- 2-[4-[6-[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
- English name
- Hedyotisol B
- Molecular formula
- C42H50O16
- Molecular weight
- 810.84
Names & synonyms
Hedyotisol B95839-45-52-[4-[6-[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol2-[4-[6-[4-[2-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-1-(hydroxymethyl)ethoxy]-3,5-dimethoxy-phenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxy-phenoxy]-1-(4-hydroxy-3-methoxy-phenyl)propane-1,3-diol2-(4-(6-(4-(1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl)oxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro(3,4-c)furan-3-yl)-2,6-dimethoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol2-(4-(6-(4-(2-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-1-(hydroxymethyl)ethoxy)-3,5-dimethoxy-phenyl)-1,3,3a,4,6,6a-hexahydrofuro(3,4-c)furan-3-yl)-2,6-dimethoxy-phenoxy)-1-(4-hydroxy-3-methoxy-phenyl)propane-1,3-diolRefChem:145448Hedyotisol A95732-59-5G-b-S-r-S-b-Gbmse010121CHEMBL1761832
Show more names
1,3-Propanediol, 2,2'-[[(1R,3aS,4R,6aS)-tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl]bis[(2,6-dimethoxy-4,1-phenylene)oxy]]bis[1-(4-hydroxy-3-methoxyphenyl)-, rel-
Properties
Computed structural propertiesFilling in
- XLogP
- 2.6
- Topological polar surface area
- 214 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 16
- Rotatable bonds
- 18
- Heavy atoms
- 58
- Formal charge
- 0
- Complexity
- 1,100
Physicochemical properties
- Boiling point
- 1012.08 · 1012.080±65.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.347 · 1.347±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 9.594 · 9.594±0.31(predicted)
Chemistry & industry
Applications
UsesHedyotisol B is a Lignans product that can be isolated from the herbs of Campylotropis hirtella[1].
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Compound notes
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