Crocacin C
Basic information
- CAS
237425-38-6- Standard SMILES
CO[C@H]([C@H](C)[C@H](/C=C/c1ccccc1)OC)[C@@H](C)/C=C/C(C)=C/C(N)=O- InChIKey
JCMQQWWEDGWMJB-ZAFMVVCLSA-N- Molecular formula
- C22H31NO3
- Average molar mass
- 357.5 g/mol
- Monoisotopic mass
- 357.23039385
Overview
Crocacin C is a member of styrenes.
Names & identifiers
- Preferred name
- Crocacin C
- IUPAC
- (2E,4E,6S,7S,8R,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienamide
- English name
- 2,4,10-Undecatrienamide, 7,9-dimethoxy-3,6,8-trimethyl-11-phenyl-, (2E,4E,6S,7S,8R,9S,10E)-
- Molecular formula
- C22H31NO3
- Molecular weight
- 357.49
Names & synonyms
Crocacin C237425-38-6(2E,4E,6S,7S,8R,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienamideDTXSID801037224RefChem:128495DTXCID201521310(+)-Crocacin CSCHEMBL434332orb3023062CHEBI:202921TN9995(2E,4E,10E)(6S,7S,9S,8R)-7,9-Dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienamide
Show more names
2,4,10-Undecatrienamide, 7,9-dimethoxy-3,6,8-trimethyl-11-phenyl-, (2E,4E,6S,7S,8R,9S,10E)-
(2E,4E,6S,7S,8R,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenyl-undeca-2,4,10-trienamide
Database identifiers
- CAS
237425-38-6- PubChem CID
- 6476010
- DTXSID
DTXSID801037224- ChEBI
CHEBI:202921- Nikkaji
- J1.104.277E
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 61.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 10
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 504
Physicochemical properties
- Melting point
- 87 · 87-88 °C
- Boiling point
- 532.1 · 532.1±50.0 °C(Predicted)
- Density
- 1.03 · 1.030±0.06 g/cm3(Predicted)
- pka
- 14.94 · 14.94±0.50(Predicted)
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Related reactions
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Compound notes
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