(6S,7S,8S,12aS)-5,6,7,8-Tetrahydro-1,2,10,11,12-pentamethoxy-6,7-dimethyldibenzo[a,c]cyclooctene-3,8-diol
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Basic information
- CAS
119239-49-5- Standard SMILES
COc1cc2c(c(OC)c1OC)-c1c(cc(O)c(OC)c1OC)CC(C)C(C)C2O- InChIKey
FNANNZAGLCKFOL-UHFFFAOYSA-N- Molecular formula
- C23H30O7
- Average molar mass
- 418.5 g/mol
Names & identifiers
- Preferred name
- (6S,7S,8S,12aS)-5,6,7,8-Tetrahydro-1,2,10,11,12-pentamethoxy-6,7-dimethyldibenzo[a,c]cyclooctene-3,8-diol
- IUPAC
- 3,4,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-5,11-diol
- English name
- Gomisin S
- Molecular formula
- C23H30O7
- Molecular weight
- 418.48
Names & synonyms
UEA23949(6S,7S,8S,12aS)-5,6,7,8-Tetrahydro-1,2,10,11,12-pentamethoxy-6,7-dimethyldibenzo[a,c]cyclooctene-3,8-diolGomisin SDibenzo[a,c]cyclooctene-3,8-diol,5,6,7,8-tetrahydro-1,2,10,11,12-pentamethoxy-6,7-dimethyl-, (6S,7S,8S,12aS)-
Database identifiers
- CAS
119239-49-5
Properties
Computed structural propertiesFilling in
- XLogP
- 3.8
- Topological polar surface area
- 86.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 546
Physicochemical properties
- Boiling point
- 594.3 · 594.3±50.0 °C(Predicted)
- Density
- 1.172 · 1.172±0.06 g/cm3(Predicted)
- solubility
- Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
- form
- Powder
- pka
- 9.17 · 9.17±0.70(Predicted)
Chemistry & industry
Applications
UsesGomisin S is a dibenzocyclooctadiene lignan[1].
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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