2-C-Methylene-myo-inositol oxide
Basic information
- CAS
4068-87-5- Standard SMILES
OC1[C@@H](O)[C@H](O)C2(CO2)[C@H](O)[C@H]1O- InChIKey
AWCFPDQAULWFNH-MVWKSXLKSA-N- Molecular formula
- C7H12O6
- Average molar mass
- 192.17 g/mol
- Monoisotopic mass
- 192.0633881
Names & identifiers
- Preferred name
- 2-C-Methylene-myo-inositol oxide
- IUPAC
- (4S,5R,7S,8R)-1-oxaspiro[2.5]octane-4,5,6,7,8-pentol
- English name
- Nsc 45109
- Molecular formula
- C7H12O6
- Molecular weight
- 192.17
Names & synonyms
2-C-Methylene-myo-inositol oxide4068-87-52-O,C-Methylene-myo-inositol2-O-Methylenemyoinositol43D6PA64GFmyo-Inositol, 2,21-anhydro-2-C-(hydroxymethyl)-NSC-45109NSC 451091-OXASPIRO(2.5)OCTANE-4,5,6,7,8-PENTOLUNII-43D6PA64GForb1941381DA-60170
Show more names
AWCFPDQAULWFNH-AQWRHFAGSA-Nmyo-Inositol, 2,2′-anhydro-2-C-hydroxymethylMyo-inositol, 2,21-anhydro-2-C-(hydroxymethyl)- (9ci)Inositol, 2,21-anhydro-2-C-(hydroxymethyl)-, myo- (8ci)
HY-12613CS-0012080T83390Inositol, 2,21-anhydro-2-C-(hydroxymethyl)-, myo-Q27258642
Database identifiers
- CAS
4068-87-5- PubChem CID
- 102445644
- UNII
- 43D6PA64GF
- Nikkaji
- J791.706F
Properties
Computed structural properties
- XLogP
- -3.6
- Topological polar surface area
- 114 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 0
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 203
Physicochemical properties
- Boiling point
- 408.9 · 408.9±45.0 °C(Predicted)
- Density
- 1.83 · 1.83±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C
- pka
- 13.35 · 13.35±0.70(Predicted)
- FDA UNII
- 43 D6PA64GF · 43D6PA64GF
Chemistry & industry
Applications
Uses2-C-methylene-myo-inositol oxide (NSC 45109), an inositol derivative, induces pseudohyphae formation in Saccharomyces spp[1].
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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