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

C12H14CaO12 — CID 54740489

IUPACcalcium bis((2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate)
SMILESO=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/c2*7-1-2(8)5-3(9)4(10)6(11)12-5;/h2*2,5,7-10H,1H2;/q;;+2/p-2/t2*2-,5+;/m00./s1
InChIKeyBLORRZQTHNGFTI-ZZMNMWMASA-L
MW390.31 g/mol
LogP-5.59
Rot. Bonds4

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

calcium bis((2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate) (PubChem CID 54740489) has the molecular formula C12H14CaO12 and a molecular weight of 390.31 g/mol. Its IUPAC name is calcium bis((2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate).

Molecular Properties

Compound Namecalcium bis((2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate)
PubChem CID54740489
Molecular FormulaC12H14CaO12
Molecular Weight390.31 g/mol
Exact Mass390.01
IUPAC Namecalcium bis((2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate)
SMILESO=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/c2*7-1-2(8)5-3(9)4(10)6(11)12-5;/h2*2,5,7-10H,1H2;/q;;+2/p-2/t2*2-,5+;/m00./s1
InChIKeyBLORRZQTHNGFTI-ZZMNMWMASA-L
XLogP-5.59
TPSA220.10 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500390.31
LogP ≤ 5-5.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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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)?
The IUPAC name of calcium bis((2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate) (CID 54740489) is calcium bis((2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate).
What is the SMILES notation for calcium bis((2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate)?
The canonical SMILES for calcium bis((2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate) is 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)?
The InChIKey is BLORRZQTHNGFTI-ZZMNMWMASA-L. The full InChI is InChI=1S/2C6H8O6.Ca/c2*7-1-2(8)5-3(9)4(10)6(11)12-5;/h2*2,5,7-10H,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)?
calcium bis((2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate) has a molecular weight of 390.31 g/mol, XLogP of -5.59, 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) is sourced from PubChem (CID 54740489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).