calcium 2-[2-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]-2-oxoethyl]-2-hydroxybutanedioate

C12H12CaO12 — CID 67393494

IUPACcalcium 2-[2-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]-2-oxoethyl]-2-hydroxybutanedioate
SMILESO=C([O-])CC(O)(CC(=O)OC1=C(O)C(=O)O[C@@H]1[C@@H](O)CO)C(=O)[O-].[Ca+2]
InChIInChI=1S/C12H14O12.Ca/c13-3-4(14)8-9(7(18)10(19)24-8)23-6(17)2-12(22,11(20)21)1-5(15)16;/h4,8,13-14,18,22H,1-3H2,(H,15,16)(H,20,21);/q;+2/p-2/t4-,8+,12?;/m0./s1
InChIKeyXKRFJANZALAHFV-PJRTYMJFSA-L
MW388.29 g/mol
LogP-5.79
Rot. Bonds8

About calcium 2-[2-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]-2-oxoethyl]-2-hydroxybutanedioate

calcium 2-[2-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]-2-oxoethyl]-2-hydroxybutanedioate (PubChem CID 67393494) has the molecular formula C12H12CaO12 and a molecular weight of 388.29 g/mol. Its IUPAC name is calcium 2-[2-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]-2-oxoethyl]-2-hydroxybutanedioate.

Molecular Properties

Compound Namecalcium 2-[2-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]-2-oxoethyl]-2-hydroxybutanedioate
PubChem CID67393494
Molecular FormulaC12H12CaO12
Molecular Weight388.29 g/mol
Exact Mass388.00
IUPAC Namecalcium 2-[2-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]-2-oxoethyl]-2-hydroxybutanedioate
SMILESO=C([O-])CC(O)(CC(=O)OC1=C(O)C(=O)O[C@@H]1[C@@H](O)CO)C(=O)[O-].[Ca+2]
InChIInChI=1S/C12H14O12.Ca/c13-3-4(14)8-9(7(18)10(19)24-8)23-6(17)2-12(22,11(20)21)1-5(15)16;/h4,8,13-14,18,22H,1-3H2,(H,15,16)(H,20,21);/q;+2/p-2/t4-,8+,12?;/m0./s1
InChIKeyXKRFJANZALAHFV-PJRTYMJFSA-L
XLogP-5.79
TPSA213.78 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.29
LogP ≤ 5-5.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of calcium 2-[2-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]-2-oxoethyl]-2-hydroxybutanedioate?
The IUPAC name of calcium 2-[2-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]-2-oxoethyl]-2-hydroxybutanedioate (CID 67393494) is calcium 2-[2-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]-2-oxoethyl]-2-hydroxybutanedioate.
What is the SMILES notation for calcium 2-[2-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]-2-oxoethyl]-2-hydroxybutanedioate?
The canonical SMILES for calcium 2-[2-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]-2-oxoethyl]-2-hydroxybutanedioate is O=C([O-])CC(O)(CC(=O)OC1=C(O)C(=O)O[C@@H]1[C@@H](O)CO)C(=O)[O-].[Ca+2].
What is the InChIKey of calcium 2-[2-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]-2-oxoethyl]-2-hydroxybutanedioate?
The InChIKey is XKRFJANZALAHFV-PJRTYMJFSA-L. The full InChI is InChI=1S/C12H14O12.Ca/c13-3-4(14)8-9(7(18)10(19)24-8)23-6(17)2-12(22,11(20)21)1-5(15)16;/h4,8,13-14,18,22H,1-3H2,(H,15,16)(H,20,21);/q;+2/p-2/t4-,8+,12?;/m0./s1.
What are the key properties of calcium 2-[2-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]-2-oxoethyl]-2-hydroxybutanedioate?
calcium 2-[2-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]-2-oxoethyl]-2-hydroxybutanedioate has a molecular weight of 388.29 g/mol, XLogP of -5.79, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for calcium 2-[2-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]-2-oxoethyl]-2-hydroxybutanedioate is sourced from PubChem (CID 67393494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).