tricalcium;bis(2,3,4,5,6-pentahydroxyhexanoate);dicarbonate

C14H22Ca3O20 — CID 175042370

IUPACtricalcium;bis(2,3,4,5,6-pentahydroxyhexanoate);dicarbonate
SMILESO=C([O-])C(O)C(O)C(O)C(O)CO.O=C([O-])C(O)C(O)C(O)C(O)CO.O=C([O-])[O-].O=C([O-])[O-].[Ca+2].[Ca+2].[Ca+2]
InChIInChI=1S/2C6H12O7.2CH2O3.3Ca/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;2*2-1(3)4;;;/h2*2-5,7-11H,1H2,(H,12,13);2*(H2,2,3,4);;;/q;;;;3*+2/p-6
InChIKeyINQJQLJKSDJYNL-UHFFFAOYSA-H
MW630.54 g/mol
LogP-15.69
Rot. Bonds10

About tricalcium;bis(2,3,4,5,6-pentahydroxyhexanoate);dicarbonate

tricalcium;bis(2,3,4,5,6-pentahydroxyhexanoate);dicarbonate (PubChem CID 175042370) has the molecular formula C14H22Ca3O20 and a molecular weight of 630.54 g/mol. Its IUPAC name is tricalcium;bis(2,3,4,5,6-pentahydroxyhexanoate);dicarbonate.

Molecular Properties

Compound Nametricalcium;bis(2,3,4,5,6-pentahydroxyhexanoate);dicarbonate
PubChem CID175042370
Molecular FormulaC14H22Ca3O20
Molecular Weight630.54 g/mol
Exact Mass629.96
IUPAC Nametricalcium;bis(2,3,4,5,6-pentahydroxyhexanoate);dicarbonate
SMILESO=C([O-])C(O)C(O)C(O)C(O)CO.O=C([O-])C(O)C(O)C(O)C(O)CO.O=C([O-])[O-].O=C([O-])[O-].[Ca+2].[Ca+2].[Ca+2]
InChIInChI=1S/2C6H12O7.2CH2O3.3Ca/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;2*2-1(3)4;;;/h2*2-5,7-11H,1H2,(H,12,13);2*(H2,2,3,4);;;/q;;;;3*+2/p-6
InChIKeyINQJQLJKSDJYNL-UHFFFAOYSA-H
XLogP-15.69
TPSA408.94 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500630.54
LogP ≤ 5-15.69
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1020

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Related Compounds

calcium bis((2S,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate)
CID 21118492
dicalcium bis((3R,4R,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate)
CID 134814460
calcium (3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate
CID 171361211
calcium bis((2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate)
CID 28327
(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 5460054
CID 23618074
CID 23618074
aluminum (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 21124159
azanium (2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate
CID 71587380
CID 171700327
CID 171700327
indium(3+);tris((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)
CID 24815492
dizinc;tetrakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)
CID 175791936
potassium (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 16760467

Frequently Asked Questions

What is the IUPAC name of tricalcium;bis(2,3,4,5,6-pentahydroxyhexanoate);dicarbonate?
The IUPAC name of tricalcium;bis(2,3,4,5,6-pentahydroxyhexanoate);dicarbonate (CID 175042370) is tricalcium;bis(2,3,4,5,6-pentahydroxyhexanoate);dicarbonate.
What is the SMILES notation for tricalcium;bis(2,3,4,5,6-pentahydroxyhexanoate);dicarbonate?
The canonical SMILES for tricalcium;bis(2,3,4,5,6-pentahydroxyhexanoate);dicarbonate is O=C([O-])C(O)C(O)C(O)C(O)CO.O=C([O-])C(O)C(O)C(O)C(O)CO.O=C([O-])[O-].O=C([O-])[O-].[Ca+2].[Ca+2].[Ca+2].
What is the InChIKey of tricalcium;bis(2,3,4,5,6-pentahydroxyhexanoate);dicarbonate?
The InChIKey is INQJQLJKSDJYNL-UHFFFAOYSA-H. The full InChI is InChI=1S/2C6H12O7.2CH2O3.3Ca/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;2*2-1(3)4;;;/h2*2-5,7-11H,1H2,(H,12,13);2*(H2,2,3,4);;;/q;;;;3*+2/p-6.
What are the key properties of tricalcium;bis(2,3,4,5,6-pentahydroxyhexanoate);dicarbonate?
tricalcium;bis(2,3,4,5,6-pentahydroxyhexanoate);dicarbonate has a molecular weight of 630.54 g/mol, XLogP of -15.69, 10 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tricalcium;bis(2,3,4,5,6-pentahydroxyhexanoate);dicarbonate is sourced from PubChem (CID 175042370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).