Basic information
- CAS
97627-84-4- Standard SMILES
O=C1O[C@H]([C@H]2COC3(CCCCC3)O2)C(O)=C1O- InChIKey
SKQBFUVTZXIHLB-GMSGAONNSA-N- Molecular formula
- C12H16O6
- Average molar mass
- 256.25 g/mol
- Monoisotopic mass
- 256.09468823
Names & identifiers
- Preferred name
- (5R)-5-((2S)-1,4-dioxaspiro[4.5]dec-2-yl)-3,4-dihydroxy-5-hydrofuran-2-one
- IUPAC
- (2R)-2-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-3,4-dihydroxy-2H-furan-5-one
- English name
- (-)-5,6-O-CYCLOHEXYLIDENE-D-ISOASCORBIC ACID
- Molecular formula
- C12H16O6
- Molecular weight
- 256.25184
Names & synonyms
SCHEMBL10392740AKOS024307436ST50319645(5R)-5-((2S)-1,4-dioxaspiro[4.5]dec-2-yl)-3,4-dihydroxy-5-hydrofuran-2-one(-)-5,6-O-CYCLOHEXYLIDENE-D-ISOASCORBIC ACIDD-erythro-Hex-2-enonic acid, 5,6-O-cyclohexylidene-, γ-lactone
Database identifiers
- CAS
97627-84-4- PubChem CID
- 54712976
- Nikkaji
- J1.627.815G
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 85.2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 1
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 395
Physicochemical properties
- Melting point
- 177 · 177-179 °C
- Boiling point
- 475.5 · 475.5±45.0 °C(Predicted)
- Density
- 1.45 · 1.45±0.1 g/cm3(Predicted)
- pka
- 3.99 · 3.99±0.10(Predicted)
- Safety Statements
- 22 · 22-24/25
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- safety_code
- 22-24/25
Chemistry & industry
Suppliers2 total
SIGMA—
SIGMAALDRICH—
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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