Alliacolide
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Basic information
- CAS
66389-08-0- Standard SMILES
CC1C(=O)OC23CC(C)(C)C4OC42C(C)CCC13O- InChIKey
LLRILYDNXOIONB-UHFFFAOYSA-N- Molecular formula
- C15H22O4
- Average molar mass
- 266.33 g/mol
- Monoisotopic mass
- 266.15180918
Overview
Alliacolide has been reported in Mycetinis alliaceus and Metatrichia floriformis with data available.
Names & identifiers
- Preferred name
- Alliacolide
- IUPAC
- 5-hydroxy-4,8,12,12-tetramethyl-2,10-dioxatetracyclo[7.4.0.01,5.09,11]tridecan-3-one
- English name
- (1aR,2R,7aS)-3,4,4a,5,9,9aα-Hexahydro-4aβ-hydroxy-2α,5α,9,9-tetramethyl-8H-oxireno[1,7a]indeno[3a,4-b]furan-6(2H)-one
- Molecular formula
- C15H22O4
- Molecular weight
- 266.33
Names & synonyms
Alliacolide66389-08-0Alliacolide-1ALLIACOLIDE 1SCHEMBL30561589DTXSID60316139NSC299923NSC-2999234a-Hydroxy-2,5,9,9-tetramethylhexahydro-8H-oxireno[1,7a]indeno[3a,4-b]furan-6(2H)-one8H-Oxireno[1,4-b]furan-6(2H)-one, hexahydro-4a-hydroxy-2,5,9,9-tetramethyl-, [2R-(1aR*,2.alpha.,4a.beta.,5.alpha.,7aS*,9a.alpha.)]-(1aR,2R,7aS)-3,4,4a,5,9,9aα-Hexahydro-4aβ-hydroxy-2α,5α,9,9-tetramethyl-8H-oxireno[1,7a]indeno[3a,4-b]furan-6(2H)-one8H-Oxireno[1,7a]indeno[3a,4-b]furan-6(2H)-one, hexahydro-4a-hydroxy-2,5,9,9-tetramethyl-, (1aR,2R,4aS,5S,7aS,9aR)- (9CI)
Database identifiers
- CAS
66389-08-0- PubChem CID
- 326994
- DTXSID
DTXSID60316139
Properties
Computed structural propertiesFilling in
- XLogP
- 1.7
- Topological polar surface area
- 59.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 487
Physicochemical properties
- Boiling point
- 434.1 · 434.1±45.0 °C(Predicted)
- Density
- 1.26 · 1.26±0.1 g/cm3(Predicted)
- pka
- 13.29 · 13.29±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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