Caldariomycin
Basic information
- CAS
465-61-2- Standard SMILES
O[C@H]1CC[C@H](O)C1(Cl)Cl- InChIKey
CXQAMTQEGSVLDJ-IMJSIDKUSA-N- Molecular formula
- C5H8Cl2O2
- Average molar mass
- 171.02 g/mol
- Monoisotopic mass
- 169.9901349
Names & identifiers
- Preferred name
- Caldariomycin
- IUPAC
- trans-(1S,3S)-2,2-dichlorocyclopentane-1,3-diol
- English name
- (1S,3S)-2,2-Dichlorocyclopentane-1,3-diol
- Molecular formula
- C5H8Cl2O2
- Molecular weight
- 171.02
Names & synonyms
CALDARIOMYCIN465-61-2UNII-0QES949FRO(1S,3S)-2,2-dichlorocyclopentane-1,3-diol0QES949FROLUTEIGCALDARIOMYCIN [MI]DTXSID801968591,3-Cyclopentanediol, 2,2-dichloro-, (1S-trans)-(1S-TRANS)-2,2-DICHLORO-1,3-CYCLOPENTANEDIOL1,3-CYCLOPENTANEDIOL, 2,2-DICHLORO-, (1S,3S)-RefChem:122937
Show more names
DTXCID70119350Q27237104
Database identifiers
- CAS
465-61-2- PubChem CID
- 6452060
- DTXSID
DTXSID80196859- UNII
- 0QES949FRO
- Nikkaji
- J5.893I
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 104
Experimental & physicochemical properties
SpringerMaterials PropertiesCrystal structure
Physicochemical properties
- Melting point
- 121 ° · 121°
- alpha
- 205461 · 205461 +59.2° (c = 0.338 in H2O)
- FDA UNII
- 0 QES949FRO · 0QES949FRO
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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