calcium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate;trans-(3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate

C13H22CaO13 — CID 76965383

IUPACcalcium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate;trans-(3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate
SMILESO=C([O-])C1(O)C[C@@H](O)C(O)[C@H](O)C1.O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Ca+2]
InChIInChI=1S/C7H12O6.C6H12O7.Ca/c8-3-1-7(13,6(11)12)2-4(9)5(3)10;7-1-2(8)3(9)4(10)5(11)6(12)13;/h3-5,8-10,13H,1-2H2,(H,11,12);2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2/t3-,4-,5?,7?;2-,3-,4+,5-;/m11./s1
InChIKeyWMTXJJATAGXRNR-IMFKWKESSA-L
MW426.38 g/mol
LogP-8.86
Rot. Bonds6

About calcium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate;trans-(3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate

calcium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate;trans-(3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate (PubChem CID 76965383) has the molecular formula C13H22CaO13 and a molecular weight of 426.38 g/mol. Its IUPAC name is calcium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate;trans-(3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namecalcium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate;trans-(3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate
PubChem CID76965383
Molecular FormulaC13H22CaO13
Molecular Weight426.38 g/mol
Exact Mass426.07
IUPAC Namecalcium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate;trans-(3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate
SMILESO=C([O-])C1(O)C[C@@H](O)C(O)[C@H](O)C1.O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Ca+2]
InChIInChI=1S/C7H12O6.C6H12O7.Ca/c8-3-1-7(13,6(11)12)2-4(9)5(3)10;7-1-2(8)3(9)4(10)5(11)6(12)13;/h3-5,8-10,13H,1-2H2,(H,11,12);2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2/t3-,4-,5?,7?;2-,3-,4+,5-;/m11./s1
InChIKeyWMTXJJATAGXRNR-IMFKWKESSA-L
XLogP-8.86
TPSA262.33 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500426.38
LogP ≤ 5-8.86
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

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Related Compounds

Quinate
CID 6508
3-Dehydroquinic Acid
CID 439351
1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid
CID 1064
Npc248056
CID 1560034
Npc314558
CID 5460271
Npc47993
CID 37439
5-Epi-valiolone
CID 25201795
2-epi-5-epi-Valiolone
CID 25201976
2-epi-Valiolone
CID 102290074
1,3,4-Trihydroxy-5-oxocyclohexane-1-carboxylic acid
CID 630
2-Fluoro-1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylic acid
CID 44314986
2-Fluoro-1,4,5-trihydroxy-3-oxocyclohexane-1-carboxylic acid
CID 44353340

Frequently Asked Questions

What is the IUPAC name of calcium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate;trans-(3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate?
The IUPAC name of calcium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate;trans-(3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate (CID 76965383) is calcium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate;trans-(3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate.
What is the SMILES notation for calcium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate;trans-(3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate?
The canonical SMILES for calcium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate;trans-(3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate is O=C([O-])C1(O)C[C@@H](O)C(O)[C@H](O)C1.O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Ca+2].
What is the InChIKey of calcium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate;trans-(3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate?
The InChIKey is WMTXJJATAGXRNR-IMFKWKESSA-L. The full InChI is InChI=1S/C7H12O6.C6H12O7.Ca/c8-3-1-7(13,6(11)12)2-4(9)5(3)10;7-1-2(8)3(9)4(10)5(11)6(12)13;/h3-5,8-10,13H,1-2H2,(H,11,12);2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2/t3-,4-,5?,7?;2-,3-,4+,5-;/m11./s1.
What are the key properties of calcium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate;trans-(3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate?
calcium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate;trans-(3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate has a molecular weight of 426.38 g/mol, XLogP of -8.86, 6 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate;trans-(3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 76965383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).