calcium bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)

C12H22CaO14 — CID 9290

IUPACcalcium bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)
SMILESO=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Ca+2]
InChIInChI=1S/2C6H12O7.Ca/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2/t2*2-,3-,4+,5-;/m11./s1
InChIKeyNEEHYRZPVYRGPP-IYEMJOQQSA-L
MW430.37 g/mol
LogP-10.04
Rot. Bonds10

About calcium bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)

calcium bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate) (PubChem CID 9290) has the molecular formula C12H22CaO14 and a molecular weight of 430.37 g/mol. Its IUPAC name is calcium bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate).

Molecular Properties

Compound Namecalcium bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)
PubChem CID9290
Molecular FormulaC12H22CaO14
Molecular Weight430.37 g/mol
Exact Mass430.06
IUPAC Namecalcium bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)
SMILESO=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Ca+2]
InChIInChI=1S/2C6H12O7.Ca/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2/t2*2-,3-,4+,5-;/m11./s1
InChIKeyNEEHYRZPVYRGPP-IYEMJOQQSA-L
XLogP-10.04
TPSA282.56 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500430.37
LogP ≤ 5-10.04
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

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Related Compounds

Gluconic Acid
CID 10690
Galactaric acid
CID 3037582
Bis(D-gluconato-kappaO1,kappaO2)copper
CID 10692
Manganese gluconate
CID 22988
Invert Sugar
CID 21924868
Gluconic acid, monopotassium salt
CID 16760467
Glucaric Acid
CID 33037
Ferrous Gluconate
CID 23616740
Sodium Gluconate
CID 23672301
Galacturonic Acid
CID 84740
Galactonic acid
CID 128869
Calcium glucoheptonate
CID 62859

Frequently Asked Questions

What is the IUPAC name of calcium bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)?
The IUPAC name of calcium bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate) (CID 9290) is calcium bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate).
What is the SMILES notation for calcium bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)?
The canonical SMILES for calcium bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate) is O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Ca+2].
What is the InChIKey of calcium bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)?
The InChIKey is NEEHYRZPVYRGPP-IYEMJOQQSA-L. The full InChI is InChI=1S/2C6H12O7.Ca/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2/t2*2-,3-,4+,5-;/m11./s1.
What are the key properties of calcium bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)?
calcium bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate) has a molecular weight of 430.37 g/mol, XLogP of -10.04, 10 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate) is sourced from PubChem (CID 9290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).