calcium bis((2R,3S)-3-carboxyoxirane-2-carboxylate)

C8H6CaO10 — CID 88800397

IUPACcalcium bis((2R,3S)-3-carboxyoxirane-2-carboxylate)
SMILESO=C(O)[C@H]1O[C@H]1C(=O)[O-].O=C(O)[C@H]1O[C@H]1C(=O)[O-].[Ca+2]
InChIInChI=1S/2C4H4O5.Ca/c2*5-3(6)1-2(9-1)4(7)8;/h2*1-2H,(H,5,6)(H,7,8);/q;;+2/p-2/t2*1-,2+;
InChIKeyHMXXNLMGTFQIQN-LDGNHRKUSA-L
MW302.20 g/mol
LogP-5.20
Rot. Bonds4

About calcium bis((2R,3S)-3-carboxyoxirane-2-carboxylate)

calcium bis((2R,3S)-3-carboxyoxirane-2-carboxylate) (PubChem CID 88800397) has the molecular formula C8H6CaO10 and a molecular weight of 302.20 g/mol. Its IUPAC name is calcium bis((2R,3S)-3-carboxyoxirane-2-carboxylate).

Molecular Properties

Compound Namecalcium bis((2R,3S)-3-carboxyoxirane-2-carboxylate)
PubChem CID88800397
Molecular FormulaC8H6CaO10
Molecular Weight302.20 g/mol
Exact Mass301.96
IUPAC Namecalcium bis((2R,3S)-3-carboxyoxirane-2-carboxylate)
SMILESO=C(O)[C@H]1O[C@H]1C(=O)[O-].O=C(O)[C@H]1O[C@H]1C(=O)[O-].[Ca+2]
InChIInChI=1S/2C4H4O5.Ca/c2*5-3(6)1-2(9-1)4(7)8;/h2*1-2H,(H,5,6)(H,7,8);/q;;+2/p-2/t2*1-,2+;
InChIKeyHMXXNLMGTFQIQN-LDGNHRKUSA-L
XLogP-5.20
TPSA179.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.20
LogP ≤ 5-5.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

disodium;(2S,3S)-oxirane-2,3-dicarboxylate
CID 100992139
barium(2+);oxirane-2,3-dicarboxylate
CID 171036812
CID 173010882
CID 173010882
oxirane-2,3-dicarboxylic acid;palladium
CID 176654589
potassium (2S,3S)-oxirane-2,3-dicarboxylic acid
CID 10197893
trisodium;hydride;oxirane-2,3-dicarboxylic acid
CID 175118143
2-azaniumylethylazanium;3,4,5-tricarboxyoxolane-2-carboxylate
CID 158189516
(2S,3S,4R,5S)-oxolane-2,3,4,5-tetracarboxylic acid
CID 98108676
3,4-dihydroxyoxolane-2,5-dicarboxylic acid
CID 24781906
3-prop-2-enoyloxirane-2-carboxylic acid
CID 141051564
oxolane-2,3,4,5-tetracarboxylic acid;tetrahydrochloride
CID 66750488
(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
CID 46173511

Frequently Asked Questions

What is the IUPAC name of calcium bis((2R,3S)-3-carboxyoxirane-2-carboxylate)?
The IUPAC name of calcium bis((2R,3S)-3-carboxyoxirane-2-carboxylate) (CID 88800397) is calcium bis((2R,3S)-3-carboxyoxirane-2-carboxylate).
What is the SMILES notation for calcium bis((2R,3S)-3-carboxyoxirane-2-carboxylate)?
The canonical SMILES for calcium bis((2R,3S)-3-carboxyoxirane-2-carboxylate) is O=C(O)[C@H]1O[C@H]1C(=O)[O-].O=C(O)[C@H]1O[C@H]1C(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis((2R,3S)-3-carboxyoxirane-2-carboxylate)?
The InChIKey is HMXXNLMGTFQIQN-LDGNHRKUSA-L. The full InChI is InChI=1S/2C4H4O5.Ca/c2*5-3(6)1-2(9-1)4(7)8;/h2*1-2H,(H,5,6)(H,7,8);/q;;+2/p-2/t2*1-,2+;.
What are the key properties of calcium bis((2R,3S)-3-carboxyoxirane-2-carboxylate)?
calcium bis((2R,3S)-3-carboxyoxirane-2-carboxylate) has a molecular weight of 302.20 g/mol, XLogP of -5.20, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis((2R,3S)-3-carboxyoxirane-2-carboxylate) is sourced from PubChem (CID 88800397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).