Cinnamophilin
Basic information
- CAS
154677-96-0- Standard SMILES
COc1cc(C[C@H](C)[C@@H](C)C(=O)c2ccc(O)c(OC)c2)ccc1O- InChIKey
FPJCOLPRFZWPHM-QWHCGFSZSA-N- Molecular formula
- C20H24O5
- Average molar mass
- 344.4 g/mol
- Monoisotopic mass
- 344.16237386
Overview
(2r,3s)-1,4-Bis(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutan-1-one has been reported in Cinnamomum philippinense with data available.
Names & identifiers
- Preferred name
- Cinnamophilin
- IUPAC
- (2R,3S)-1,4-bis(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutan-1-one
- English name
- cinnamophilin
- Molecular formula
- C20H24O5
- Molecular weight
- 344.4
Names & synonyms
Cinnamophilin154677-96-0RefChem:918659(2r,3s)-1,4-bis(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutan-1-oneCHEMBL3638037DTXSID809350431,4-bis(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutan-1-one(R*,S*)-1,4-Bis(4-hydroxy-3-methoxyphenyl)-2,3-dimethyl-1-butanone1-Butanone, 1,4-bis(4-hydroxy-3-methoxyphenyl)-2,3-dimethyl-, (R*,S*)-1-Butanone, 1,4-bis(4-hydroxy-3-methoxyphenyl)-2,3-dimethyl-, (2R,3S)-rel-
Database identifiers
- CAS
154677-96-0- PubChem CID
- 169883
- DTXSID
DTXSID80935043- ChEMBL
CHEMBL3638037- Nikkaji
- J572.592E
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 76 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 426
Physicochemical properties
- Boiling point
- 541.1 · 541.1±50.0 °C(Predicted)
- Density
- 1.174 · 1.174±0.06 g/cm3(Predicted)
- pka
- 8.07 · 8.07±0.20(Predicted)
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Related reactions
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Compound notes
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