calcium;butanoate;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)

C20H38CaO18 — CID 173185799

IUPACcalcium;butanoate;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)
SMILESCCCC(=O)[O-].CCCC(=O)[O-].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]
InChIInChI=1S/2C6H12O7.2C4H8O2.Ca/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;2*1-2-3-4(5)6;/h2*2-5,7-11H,1H2,(H,12,13);2*2-3H2,1H3,(H,5,6);/q;;;;+2/p-2/t2*2-,3-,4+,5-;;;/m11.../s1
InChIKeyYRQJIVSMMMQWHF-SYAJEJNSSA-L
MW606.58 g/mol
LogP-8.29
Rot. Bonds14

About calcium;butanoate;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)

calcium;butanoate;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid) (PubChem CID 173185799) has the molecular formula C20H38CaO18 and a molecular weight of 606.58 g/mol. Its IUPAC name is calcium;butanoate;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid).

Molecular Properties

Compound Namecalcium;butanoate;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)
PubChem CID173185799
Molecular FormulaC20H38CaO18
Molecular Weight606.58 g/mol
Exact Mass606.17
IUPAC Namecalcium;butanoate;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)
SMILESCCCC(=O)[O-].CCCC(=O)[O-].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]
InChIInChI=1S/2C6H12O7.2C4H8O2.Ca/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;2*1-2-3-4(5)6;/h2*2-5,7-11H,1H2,(H,12,13);2*2-3H2,1H3,(H,5,6);/q;;;;+2/p-2/t2*2-,3-,4+,5-;;;/m11.../s1
InChIKeyYRQJIVSMMMQWHF-SYAJEJNSSA-L
XLogP-8.29
TPSA357.16 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500606.58
LogP ≤ 5-8.29
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1016

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Related Compounds

calcium;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate);pentakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)
CID 159287656
(3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 11479470
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy(113C)hexanoic acid
CID 165412478
hexane-1,2,3,4,5,6-hexol;2,3,4,5,6-pentahydroxyhexanoic acid
CID 174726112
(4R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 134944021
sodium;2,3,4,5,6-pentahydroxyhexanoate;2,3,4,5-tetrahydroxyhexanedioic acid
CID 174890484
2,3,4,5,6-pentahydroxyhexanoic acid;bis(propan-2-one)
CID 174325080
copper;bis((2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)
CID 14475284
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;(2S,4R)-pentane-1,2,3,4,5-pentol
CID 175899129
2,3,4,5,6-pentahydroxyhexanoic acid;samarium
CID 174356569
pentacosazinc;tridecakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)
CID 173246066
azane;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)
CID 175905684

Frequently Asked Questions

What is the IUPAC name of calcium;butanoate;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)?
The IUPAC name of calcium;butanoate;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid) (CID 173185799) is calcium;butanoate;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid).
What is the SMILES notation for calcium;butanoate;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)?
The canonical SMILES for calcium;butanoate;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid) is CCCC(=O)[O-].CCCC(=O)[O-].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;butanoate;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)?
The InChIKey is YRQJIVSMMMQWHF-SYAJEJNSSA-L. The full InChI is InChI=1S/2C6H12O7.2C4H8O2.Ca/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;2*1-2-3-4(5)6;/h2*2-5,7-11H,1H2,(H,12,13);2*2-3H2,1H3,(H,5,6);/q;;;;+2/p-2/t2*2-,3-,4+,5-;;;/m11.../s1.
What are the key properties of calcium;butanoate;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)?
calcium;butanoate;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid) has a molecular weight of 606.58 g/mol, XLogP of -8.29, 14 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;butanoate;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid) is sourced from PubChem (CID 173185799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).