calcium;(2R)-3-hydroxy-2-[(1S)-2-hydroxy-1-oxidoethyl]-5-oxo-2H-furan-4-olate;dihydrate

C6H10CaO8 — CID 118988852

IUPACcalcium;(2R)-3-hydroxy-2-[(1S)-2-hydroxy-1-oxidoethyl]-5-oxo-2H-furan-4-olate;dihydrate
SMILESO.O.O=C1O[C@H]([C@@H]([O-])CO)C(O)=C1[O-].[Ca+2]
InChIInChI=1S/C6H7O6.Ca.2H2O/c7-1-2(8)5-3(9)4(10)6(11)12-5;;;/h2,5,7,9-10H,1H2;;2*1H2/q-1;+2;;/p-1/t2-,5+;;;/m0.../s1
InChIKeyBMXXZCPCNPJNIW-JDYVBSGKSA-M
MW250.22 g/mol
LogP-5.27
Rot. Bonds2

About calcium;(2R)-3-hydroxy-2-[(1S)-2-hydroxy-1-oxidoethyl]-5-oxo-2H-furan-4-olate;dihydrate

calcium;(2R)-3-hydroxy-2-[(1S)-2-hydroxy-1-oxidoethyl]-5-oxo-2H-furan-4-olate;dihydrate (PubChem CID 118988852) has the molecular formula C6H10CaO8 and a molecular weight of 250.22 g/mol. Its IUPAC name is calcium;(2R)-3-hydroxy-2-[(1S)-2-hydroxy-1-oxidoethyl]-5-oxo-2H-furan-4-olate;dihydrate.

Molecular Properties

Compound Namecalcium;(2R)-3-hydroxy-2-[(1S)-2-hydroxy-1-oxidoethyl]-5-oxo-2H-furan-4-olate;dihydrate
PubChem CID118988852
Molecular FormulaC6H10CaO8
Molecular Weight250.22 g/mol
Exact Mass250.00
IUPAC Namecalcium;(2R)-3-hydroxy-2-[(1S)-2-hydroxy-1-oxidoethyl]-5-oxo-2H-furan-4-olate;dihydrate
SMILESO.O.O=C1O[C@H]([C@@H]([O-])CO)C(O)=C1[O-].[Ca+2]
InChIInChI=1S/C6H7O6.Ca.2H2O/c7-1-2(8)5-3(9)4(10)6(11)12-5;;;/h2,5,7,9-10H,1H2;;2*1H2/q-1;+2;;/p-1/t2-,5+;;;/m0.../s1
InChIKeyBMXXZCPCNPJNIW-JDYVBSGKSA-M
XLogP-5.27
TPSA175.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 5-5.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of calcium;(2R)-3-hydroxy-2-[(1S)-2-hydroxy-1-oxidoethyl]-5-oxo-2H-furan-4-olate;dihydrate?
The IUPAC name of calcium;(2R)-3-hydroxy-2-[(1S)-2-hydroxy-1-oxidoethyl]-5-oxo-2H-furan-4-olate;dihydrate (CID 118988852) is calcium;(2R)-3-hydroxy-2-[(1S)-2-hydroxy-1-oxidoethyl]-5-oxo-2H-furan-4-olate;dihydrate.
What is the SMILES notation for calcium;(2R)-3-hydroxy-2-[(1S)-2-hydroxy-1-oxidoethyl]-5-oxo-2H-furan-4-olate;dihydrate?
The canonical SMILES for calcium;(2R)-3-hydroxy-2-[(1S)-2-hydroxy-1-oxidoethyl]-5-oxo-2H-furan-4-olate;dihydrate is O.O.O=C1O[C@H]([C@@H]([O-])CO)C(O)=C1[O-].[Ca+2].
What is the InChIKey of calcium;(2R)-3-hydroxy-2-[(1S)-2-hydroxy-1-oxidoethyl]-5-oxo-2H-furan-4-olate;dihydrate?
The InChIKey is BMXXZCPCNPJNIW-JDYVBSGKSA-M. The full InChI is InChI=1S/C6H7O6.Ca.2H2O/c7-1-2(8)5-3(9)4(10)6(11)12-5;;;/h2,5,7,9-10H,1H2;;2*1H2/q-1;+2;;/p-1/t2-,5+;;;/m0.../s1.
What are the key properties of calcium;(2R)-3-hydroxy-2-[(1S)-2-hydroxy-1-oxidoethyl]-5-oxo-2H-furan-4-olate;dihydrate?
calcium;(2R)-3-hydroxy-2-[(1S)-2-hydroxy-1-oxidoethyl]-5-oxo-2H-furan-4-olate;dihydrate has a molecular weight of 250.22 g/mol, XLogP of -5.27, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;(2R)-3-hydroxy-2-[(1S)-2-hydroxy-1-oxidoethyl]-5-oxo-2H-furan-4-olate;dihydrate is sourced from PubChem (CID 118988852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).