calcium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;diacetate

C10H18CaO10 — CID 163677302

IUPACcalcium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;diacetate
SMILESCC(=O)[O-].CC(=O)[O-].O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Ca+2]
InChIInChI=1S/C6H12O6.2C2H4O2.Ca/c7-1-3(9)5(11)6(12)4(10)2-8;2*1-2(3)4;/h1,3-6,8-12H,2H2;2*1H3,(H,3,4);/q;;;+2/p-2/t3-,4+,5+,6+;;;/m0.../s1
InChIKeyJHUFEKCEFROPOK-YZJMRIMCSA-L
MW338.32 g/mol
LogP-6.25
Rot. Bonds5

About calcium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;diacetate

calcium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;diacetate (PubChem CID 163677302) has the molecular formula C10H18CaO10 and a molecular weight of 338.32 g/mol. Its IUPAC name is calcium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;diacetate.

Molecular Properties

Compound Namecalcium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;diacetate
PubChem CID163677302
Molecular FormulaC10H18CaO10
Molecular Weight338.32 g/mol
Exact Mass338.05
IUPAC Namecalcium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;diacetate
SMILESCC(=O)[O-].CC(=O)[O-].O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Ca+2]
InChIInChI=1S/C6H12O6.2C2H4O2.Ca/c7-1-3(9)5(11)6(12)4(10)2-8;2*1-2(3)4;/h1,3-6,8-12H,2H2;2*1H3,(H,3,4);/q;;;+2/p-2/t3-,4+,5+,6+;;;/m0.../s1
InChIKeyJHUFEKCEFROPOK-YZJMRIMCSA-L
XLogP-6.25
TPSA198.48 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 5-6.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

azanium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;acetate
CID 87881903
acetic acid;azane;2,3,4,5,6-pentahydroxyhexanal
CID 174736438
acetic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;(2S,3R,4R)-2,3,4,5-tetrahydroxypentanal;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
CID 173049059
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87227969
(2S)-2,3,4,5,6-pentahydroxyhexanal
CID 89242343
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87772987
(3R,4R)-2,3,4,5,6-pentahydroxyhexanal
CID 130245293
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 3037556
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 86597567
2,3,4,5,6-pentahydroxyhexanal;hydrobromide
CID 174381497
azane;(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 173336808
methane;(2S,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexanal
CID 175873385

Frequently Asked Questions

What is the IUPAC name of calcium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;diacetate?
The IUPAC name of calcium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;diacetate (CID 163677302) is calcium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;diacetate.
What is the SMILES notation for calcium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;diacetate?
The canonical SMILES for calcium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;diacetate is CC(=O)[O-].CC(=O)[O-].O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Ca+2].
What is the InChIKey of calcium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;diacetate?
The InChIKey is JHUFEKCEFROPOK-YZJMRIMCSA-L. The full InChI is InChI=1S/C6H12O6.2C2H4O2.Ca/c7-1-3(9)5(11)6(12)4(10)2-8;2*1-2(3)4;/h1,3-6,8-12H,2H2;2*1H3,(H,3,4);/q;;;+2/p-2/t3-,4+,5+,6+;;;/m0.../s1.
What are the key properties of calcium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;diacetate?
calcium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;diacetate has a molecular weight of 338.32 g/mol, XLogP of -6.25, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;diacetate is sourced from PubChem (CID 163677302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).