calcium (3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate

C7H13CaO8+ — CID 171361211

IUPACcalcium (3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate
SMILESO=C([O-])C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Ca+2]
InChIInChI=1S/C7H14O8.Ca/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15;/h2-6,8-13H,1H2,(H,14,15);/q;+2/p-1/t2-,3-,4+,5-,6?;/m1./s1
InChIKeyHUIJAXDEVNCXGM-BMZZJELJSA-M
MW265.25 g/mol
LogP-5.85
Rot. Bonds6

About calcium (3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate

calcium (3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate (PubChem CID 171361211) has the molecular formula C7H13CaO8+ and a molecular weight of 265.25 g/mol. Its IUPAC name is calcium (3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate.

Molecular Properties

Compound Namecalcium (3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate
PubChem CID171361211
Molecular FormulaC7H13CaO8+
Molecular Weight265.25 g/mol
Exact Mass265.02
IUPAC Namecalcium (3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate
SMILESO=C([O-])C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Ca+2]
InChIInChI=1S/C7H14O8.Ca/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15;/h2-6,8-13H,1H2,(H,14,15);/q;+2/p-1/t2-,3-,4+,5-,6?;/m1./s1
InChIKeyHUIJAXDEVNCXGM-BMZZJELJSA-M
XLogP-5.85
TPSA161.51 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500265.25
LogP ≤ 5-5.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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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 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
calcium;potassium;bis((3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate);hydride
CID 174795860
tricalcium;bis(2,3,4,5,6-pentahydroxyhexanoate);dicarbonate
CID 175042370
magnesium bis((2R,3S,4R,5R)-2,3,4,5,6,7-hexahydroxyheptanoate)
CID 21118505
(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
potassium (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 16760467

Frequently Asked Questions

What is the IUPAC name of calcium (3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate?
The IUPAC name of calcium (3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate (CID 171361211) is calcium (3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate.
What is the SMILES notation for calcium (3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate?
The canonical SMILES for calcium (3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate is O=C([O-])C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Ca+2].
What is the InChIKey of calcium (3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate?
The InChIKey is HUIJAXDEVNCXGM-BMZZJELJSA-M. The full InChI is InChI=1S/C7H14O8.Ca/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15;/h2-6,8-13H,1H2,(H,14,15);/q;+2/p-1/t2-,3-,4+,5-,6?;/m1./s1.
What are the key properties of calcium (3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate?
calcium (3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate has a molecular weight of 265.25 g/mol, XLogP of -5.85, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium (3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate is sourced from PubChem (CID 171361211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).