calcium;potassium;bis((3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate);hydride

C14H27CaKO16 — CID 174795860

IUPACcalcium;potassium;bis((3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate);hydride
SMILESO=C([O-])C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Ca+2].[H-].[K+]
InChIInChI=1S/2C7H14O8.Ca.K.H/c2*8-1-2(9)3(10)4(11)5(12)6(13)7(14)15;;;/h2*2-6,8-13H,1H2,(H,14,15);;;/q;;+2;+1;-1/p-2/t2*2-,3-,4+,5-,6?;;;/m11.../s1
InChIKeyOKJDZMGFVVLQMW-DMLFCOEGSA-L
MW530.53 g/mol
LogP-14.20
Rot. Bonds12

About calcium;potassium;bis((3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate);hydride

calcium;potassium;bis((3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate);hydride (PubChem CID 174795860) has the molecular formula C14H27CaKO16 and a molecular weight of 530.53 g/mol. Its IUPAC name is calcium;potassium;bis((3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate);hydride.

Molecular Properties

Compound Namecalcium;potassium;bis((3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate);hydride
PubChem CID174795860
Molecular FormulaC14H27CaKO16
Molecular Weight530.53 g/mol
Exact Mass530.06
IUPAC Namecalcium;potassium;bis((3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate);hydride
SMILESO=C([O-])C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Ca+2].[H-].[K+]
InChIInChI=1S/2C7H14O8.Ca.K.H/c2*8-1-2(9)3(10)4(11)5(12)6(13)7(14)15;;;/h2*2-6,8-13H,1H2,(H,14,15);;;/q;;+2;+1;-1/p-2/t2*2-,3-,4+,5-,6?;;;/m11.../s1
InChIKeyOKJDZMGFVVLQMW-DMLFCOEGSA-L
XLogP-14.20
TPSA323.02 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500530.53
LogP ≤ 5-14.20
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1016

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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
azanium (2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate
CID 71587380
potassium (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 16760467
magnesium bis((2R,3S,4R,5R)-2,3,4,5,6,7-hexahydroxyheptanoate)
CID 21118505
tricalcium;bis(2,3,4,5,6-pentahydroxyhexanoate);dicarbonate
CID 175042370
(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 5460054
sodium;(2R,3R,4S,5R,6S)-2,3,4,5,6,7-hexahydroxyheptanoate;dihydrate
CID 135392401
dimagnesium;tetrakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)
CID 162352604
strontium bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)
CID 23618905

Frequently Asked Questions

What is the IUPAC name of calcium;potassium;bis((3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate);hydride?
The IUPAC name of calcium;potassium;bis((3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate);hydride (CID 174795860) is calcium;potassium;bis((3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate);hydride.
What is the SMILES notation for calcium;potassium;bis((3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate);hydride?
The canonical SMILES for calcium;potassium;bis((3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate);hydride is O=C([O-])C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Ca+2].[H-].[K+].
What is the InChIKey of calcium;potassium;bis((3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate);hydride?
The InChIKey is OKJDZMGFVVLQMW-DMLFCOEGSA-L. The full InChI is InChI=1S/2C7H14O8.Ca.K.H/c2*8-1-2(9)3(10)4(11)5(12)6(13)7(14)15;;;/h2*2-6,8-13H,1H2,(H,14,15);;;/q;;+2;+1;-1/p-2/t2*2-,3-,4+,5-,6?;;;/m11.../s1.
What are the key properties of calcium;potassium;bis((3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate);hydride?
calcium;potassium;bis((3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate);hydride has a molecular weight of 530.53 g/mol, XLogP of -14.20, 12 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;potassium;bis((3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate);hydride is sourced from PubChem (CID 174795860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).