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

C12H18CaO14 — CID 54682536

IUPACcalcium;bis((2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate);dihydrate
SMILESO.O.O=C1O[C@H]([C@@H](O)CO)C(O)=C1[O-].O=C1O[C@H]([C@@H](O)CO)C(O)=C1[O-].[Ca+2]
InChIInChI=1S/2C6H8O6.Ca.2H2O/c2*7-1-2(8)5-3(9)4(10)6(11)12-5;;;/h2*2,5,7-10H,1H2;;2*1H2/q;;+2;;/p-2/t2*2-,5+;;;/m00.../s1
InChIKeyRGJHWLDSRIHFKY-FWCDDDAWSA-L
MW426.34 g/mol
LogP-7.24
Rot. Bonds4

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

calcium;bis((2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate);dihydrate (PubChem CID 54682536) has the molecular formula C12H18CaO14 and a molecular weight of 426.34 g/mol. Its IUPAC name is calcium;bis((2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate);dihydrate.

Molecular Properties

Compound Namecalcium;bis((2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate);dihydrate
PubChem CID54682536
Molecular FormulaC12H18CaO14
Molecular Weight426.34 g/mol
Exact Mass426.03
IUPAC Namecalcium;bis((2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate);dihydrate
SMILESO.O.O=C1O[C@H]([C@@H](O)CO)C(O)=C1[O-].O=C1O[C@H]([C@@H](O)CO)C(O)=C1[O-].[Ca+2]
InChIInChI=1S/2C6H8O6.Ca.2H2O/c2*7-1-2(8)5-3(9)4(10)6(11)12-5;;;/h2*2,5,7-10H,1H2;;2*1H2/q;;+2;;/p-2/t2*2-,5+;;;/m00.../s1
InChIKeyRGJHWLDSRIHFKY-FWCDDDAWSA-L
XLogP-7.24
TPSA283.10 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500426.34
LogP ≤ 5-7.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze calcium;bis((2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate);dihydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of calcium;bis((2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate);dihydrate?
The IUPAC name of calcium;bis((2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate);dihydrate (CID 54682536) is calcium;bis((2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate);dihydrate.
What is the SMILES notation for calcium;bis((2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate);dihydrate?
The canonical SMILES for calcium;bis((2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate);dihydrate is O.O.O=C1O[C@H]([C@@H](O)CO)C(O)=C1[O-].O=C1O[C@H]([C@@H](O)CO)C(O)=C1[O-].[Ca+2].
What is the InChIKey of calcium;bis((2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate);dihydrate?
The InChIKey is RGJHWLDSRIHFKY-FWCDDDAWSA-L. The full InChI is InChI=1S/2C6H8O6.Ca.2H2O/c2*7-1-2(8)5-3(9)4(10)6(11)12-5;;;/h2*2,5,7-10H,1H2;;2*1H2/q;;+2;;/p-2/t2*2-,5+;;;/m00.../s1.
What are the key properties of calcium;bis((2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate);dihydrate?
calcium;bis((2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate);dihydrate has a molecular weight of 426.34 g/mol, XLogP of -7.24, 4 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;bis((2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate);dihydrate is sourced from PubChem (CID 54682536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).