trisodium;(1R,3R,4S,5R)-1,3,4-trihydroxy-5-phosphonatooxycyclohexane-1-carboxylate

C7H10Na3O9P — CID 11256227

IUPACtrisodium;(1R,3R,4S,5R)-1,3,4-trihydroxy-5-phosphonatooxycyclohexane-1-carboxylate
SMILESO=C([O-])[C@@]1(O)C[C@@H](O)[C@H](O)[C@H](OP(=O)([O-])[O-])C1.[Na+].[Na+].[Na+]
InChIInChI=1S/C7H13O9P.3Na/c8-3-1-7(12,6(10)11)2-4(5(3)9)16-17(13,14)15;;;/h3-5,8-9,12H,1-2H2,(H,10,11)(H2,13,14,15);;;/q;3*+1/p-3/t3-,4-,5+,7-;;;/m1.../s1
InChIKeyFHYIBNYGZLGCNV-AMMJYJTESA-K
MW338.09 g/mol
LogP-13.79
Rot. Bonds3

About trisodium;(1R,3R,4S,5R)-1,3,4-trihydroxy-5-phosphonatooxycyclohexane-1-carboxylate

trisodium;(1R,3R,4S,5R)-1,3,4-trihydroxy-5-phosphonatooxycyclohexane-1-carboxylate (PubChem CID 11256227) has the molecular formula C7H10Na3O9P and a molecular weight of 338.09 g/mol. Its IUPAC name is trisodium;(1R,3R,4S,5R)-1,3,4-trihydroxy-5-phosphonatooxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrisodium;(1R,3R,4S,5R)-1,3,4-trihydroxy-5-phosphonatooxycyclohexane-1-carboxylate
PubChem CID11256227
Molecular FormulaC7H10Na3O9P
Molecular Weight338.09 g/mol
Exact Mass337.98
IUPAC Nametrisodium;(1R,3R,4S,5R)-1,3,4-trihydroxy-5-phosphonatooxycyclohexane-1-carboxylate
SMILESO=C([O-])[C@@]1(O)C[C@@H](O)[C@H](O)[C@H](OP(=O)([O-])[O-])C1.[Na+].[Na+].[Na+]
InChIInChI=1S/C7H13O9P.3Na/c8-3-1-7(12,6(10)11)2-4(5(3)9)16-17(13,14)15;;;/h3-5,8-9,12H,1-2H2,(H,10,11)(H2,13,14,15);;;/q;3*+1/p-3/t3-,4-,5+,7-;;;/m1.../s1
InChIKeyFHYIBNYGZLGCNV-AMMJYJTESA-K
XLogP-13.79
TPSA173.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.09
LogP ≤ 5-13.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

sodium 1,3,4,5-tetrahydroxycyclohexane-1-carboxylate
CID 24837051
[(2R,3S,5R,6R)-2,3,5,6-tetrahydroxy-4-phosphonatooxycyclohexyl] phosphate
CID 25203530
octasodium;[(1S,2R,3R,4S,5R,6S)-2,3-dihydroxy-4,5,6-triphosphonatooxycyclohexyl] phosphate
CID 101193236
octalithium;[(1S,3S,4R,6S)-2,5-dihydroxy-3,4,6-triphosphonatooxycyclohexyl] phosphate
CID 18635272
[(3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
CID 59824613
1-[(1R,3R,4S,5R)-1,3,4-trihydroxy-5-propan-2-yloxycyclohexyl]ethanone
CID 159558719
[(1R,2S,3S,4S,5S,6R)-2,3,5-trihydroxy-4,6-diphosphonatooxycyclohexyl] phosphate
CID 23246906
hexasodium;[(1R,2S,3S,4R,5S,6S)-2,3,5-trihydroxy-4,6-diphosphonatooxycyclohexyl] phosphate
CID 11038939
cis-(3S,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid
CID 1268037
(2S,4R,5R,6S)-2,4,5-trihydroxyoxane-2,6-dicarboxylate
CID 134820509
tetrasodium;(2,5-dihydroxy-3-phosphonatooxy-4,6-diphosphonooxycyclohexyl) phosphate
CID 172873502
(1S,3R,4R,5R)-3-(3,5-dinitrobenzoyl)oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
CID 25158041

Frequently Asked Questions

What is the IUPAC name of trisodium;(1R,3R,4S,5R)-1,3,4-trihydroxy-5-phosphonatooxycyclohexane-1-carboxylate?
The IUPAC name of trisodium;(1R,3R,4S,5R)-1,3,4-trihydroxy-5-phosphonatooxycyclohexane-1-carboxylate (CID 11256227) is trisodium;(1R,3R,4S,5R)-1,3,4-trihydroxy-5-phosphonatooxycyclohexane-1-carboxylate.
What is the SMILES notation for trisodium;(1R,3R,4S,5R)-1,3,4-trihydroxy-5-phosphonatooxycyclohexane-1-carboxylate?
The canonical SMILES for trisodium;(1R,3R,4S,5R)-1,3,4-trihydroxy-5-phosphonatooxycyclohexane-1-carboxylate is O=C([O-])[C@@]1(O)C[C@@H](O)[C@H](O)[C@H](OP(=O)([O-])[O-])C1.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;(1R,3R,4S,5R)-1,3,4-trihydroxy-5-phosphonatooxycyclohexane-1-carboxylate?
The InChIKey is FHYIBNYGZLGCNV-AMMJYJTESA-K. The full InChI is InChI=1S/C7H13O9P.3Na/c8-3-1-7(12,6(10)11)2-4(5(3)9)16-17(13,14)15;;;/h3-5,8-9,12H,1-2H2,(H,10,11)(H2,13,14,15);;;/q;3*+1/p-3/t3-,4-,5+,7-;;;/m1.../s1.
What are the key properties of trisodium;(1R,3R,4S,5R)-1,3,4-trihydroxy-5-phosphonatooxycyclohexane-1-carboxylate?
trisodium;(1R,3R,4S,5R)-1,3,4-trihydroxy-5-phosphonatooxycyclohexane-1-carboxylate has a molecular weight of 338.09 g/mol, XLogP of -13.79, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;(1R,3R,4S,5R)-1,3,4-trihydroxy-5-phosphonatooxycyclohexane-1-carboxylate is sourced from PubChem (CID 11256227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).