Sigmoidin J
Basic information
- CAS
157999-01-4- Standard SMILES
COc1cc(C2COc3cc(O)c(CC=C(C)C)cc3C2=O)c(OC)cc1O- InChIKey
PJPGKXVYTQIUKG-UHFFFAOYSA-N- Molecular formula
- C22H24O6
- Average molar mass
- 384.4 g/mol
- Monoisotopic mass
- 384.15728848
Overview
See also: Sigmoidin J (annotation moved to).
Names & identifiers
- Preferred name
- Sigmoidin J
- IUPAC
- 7-hydroxy-3-(4-hydroxy-2,5-dimethoxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
- English name
- sigmoidin J
- Molecular formula
- C22H24O6
- Molecular weight
- 384.42
Names & synonyms
Sigmoidin J157999-01-47-hydroxy-3-(4-hydroxy-2,5-dimethoxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-oneSCHEMBL15676047DTXSID809358414H-1-Benzopyran-4-one, 2,3-dihydro-7-hydroxy-3-(4-hydroxy-2,5-dimethoxyphenyl)-6-(3-methyl-2-butenyl)-, (+-)-7-Hydroxy-3-(4-hydroxy-2,5-dimethoxyphenyl)-6-(3-methylbut-2-en-1-yl)-2,3-dihydro-4H-1-benzopyran-4-one4H-1-Benzopyran-4-one, 2,3-dihydro-7-hydroxy-3-(4-hydroxy-2,5-dimethoxyphenyl)-6-(3-methyl-2-buten-1-yl)-
Database identifiers
- CAS
157999-01-4- PubChem CID
- 190905
- DTXSID
DTXSID80935841- Nikkaji
- J606.191E
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 85.2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 571
Physicochemical properties
- Boiling point
- 612.4 · 612.4±55.0 °C(Predicted)
- Density
- 1.245 · 1.245±0.06 g/cm3(Predicted)
- pka
- 8.23 · 8.23±0.40(Predicted)
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Related reactions
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Compound notes
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