dicalcium bis((3R,4R,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate)

C14H26Ca2O16+2 — CID 134814460

IUPACdicalcium bis((3R,4R,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.O=C([O-])C(O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO.[Ca+2].[Ca+2]
InChIInChI=1S/2C7H14O8.2Ca/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*+2/p-2/t2*2-,3-,4-,5-,6?;;/m11../s1
InChIKeyUUHAIUYGHJUTBF-IUDDMPLJSA-L
MW530.50 g/mol
LogP-11.70
Rot. Bonds12

About dicalcium bis((3R,4R,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate)

dicalcium bis((3R,4R,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate) (PubChem CID 134814460) has the molecular formula C14H26Ca2O16+2 and a molecular weight of 530.50 g/mol. Its IUPAC name is dicalcium bis((3R,4R,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate).

Molecular Properties

Compound Namedicalcium bis((3R,4R,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate)
PubChem CID134814460
Molecular FormulaC14H26Ca2O16+2
Molecular Weight530.50 g/mol
Exact Mass530.05
IUPAC Namedicalcium bis((3R,4R,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.O=C([O-])C(O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO.[Ca+2].[Ca+2]
InChIInChI=1S/2C7H14O8.2Ca/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*+2/p-2/t2*2-,3-,4-,5-,6?;;/m11../s1
InChIKeyUUHAIUYGHJUTBF-IUDDMPLJSA-L
XLogP-11.70
TPSA323.02 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500530.50
LogP ≤ 5-11.70
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1016

Analyze dicalcium bis((3R,4R,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate) with MolForge

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Related Compounds

calcium bis((2S,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate)
CID 21118492
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
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 dicalcium bis((3R,4R,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate)?
The IUPAC name of dicalcium bis((3R,4R,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate) (CID 134814460) is dicalcium bis((3R,4R,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate).
What is the SMILES notation for dicalcium bis((3R,4R,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate)?
The canonical SMILES for dicalcium bis((3R,4R,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.O=C([O-])C(O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO.[Ca+2].[Ca+2].
What is the InChIKey of dicalcium bis((3R,4R,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate)?
The InChIKey is UUHAIUYGHJUTBF-IUDDMPLJSA-L. The full InChI is InChI=1S/2C7H14O8.2Ca/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*+2/p-2/t2*2-,3-,4-,5-,6?;;/m11../s1.
What are the key properties of dicalcium bis((3R,4R,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate)?
dicalcium bis((3R,4R,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate) has a molecular weight of 530.50 g/mol, XLogP of -11.70, 12 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for dicalcium bis((3R,4R,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate) is sourced from PubChem (CID 134814460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).