CID 23618074

C12H22MgO14-2 — CID 23618074

IUPAC—
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.[Mg]
InChIInChI=1S/2C6H12O7.Mg/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*2-5,7-11H,1H2,(H,12,13);/p-2/t2*2-,3-,4+,5-;/m11./s1
InChIKeyNYWLNTROMDBVAK-IYEMJOQQSA-L
MW414.60 g/mol
LogP-10.04
Rot. Bonds10

About CID 23618074

CID 23618074 (PubChem CID 23618074) has the molecular formula C12H22MgO14-2 and a molecular weight of 414.60 g/mol.

Molecular Properties

Compound NameCID 23618074
PubChem CID23618074
Molecular FormulaC12H22MgO14-2
Molecular Weight414.60 g/mol
Exact Mass414.09
IUPAC Name—
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.[Mg]
InChIInChI=1S/2C6H12O7.Mg/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*2-5,7-11H,1H2,(H,12,13);/p-2/t2*2-,3-,4+,5-;/m11./s1
InChIKeyNYWLNTROMDBVAK-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 ≤ 500414.60
LogP ≤ 5-10.04
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

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Related Compounds

(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 5460054
azanium (2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate
CID 71587380
CID 171700327
CID 171700327
iron(3+);tris((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)
CID 656646
potassium (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 16760467
indium(3+);tris((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)
CID 24815492
dizinc;tetrakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)
CID 175791936
aluminum (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 21124159
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
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate;tin(2+)
CID 21119759
calcium bis((2S,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate)
CID 21118492

Frequently Asked Questions

What is the IUPAC name of CID 23618074?
The IUPAC name of CID 23618074 (CID 23618074) is not available.
What is the SMILES notation for CID 23618074?
The canonical SMILES for CID 23618074 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.[Mg].
What is the InChIKey of CID 23618074?
The InChIKey is NYWLNTROMDBVAK-IYEMJOQQSA-L. The full InChI is InChI=1S/2C6H12O7.Mg/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*2-5,7-11H,1H2,(H,12,13);/p-2/t2*2-,3-,4+,5-;/m11./s1.
What are the key properties of CID 23618074?
CID 23618074 has a molecular weight of 414.60 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 CID 23618074 is sourced from PubChem (CID 23618074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).