(4R,5R)-5,6-dihydroxy-2-oxo-4-phosphonooxyhexanoic acid

C6H11O9P — CID 154430879

IUPAC(4R,5R)-5,6-dihydroxy-2-oxo-4-phosphonooxyhexanoic acid
SMILESO=C(O)C(=O)C[C@@H](OP(=O)(O)O)[C@H](O)CO
InChIInChI=1S/C6H11O9P/c7-2-4(9)5(15-16(12,13)14)1-3(8)6(10)11/h4-5,7,9H,1-2H2,(H,10,11)(H2,12,13,14)/t4-,5-/m1/s1
InChIKeyBQJJESVOLZGHQH-RFZPGFLSSA-N
MW258.12 g/mol
LogP-2.14
Rot. Bonds7

About (4R,5R)-5,6-dihydroxy-2-oxo-4-phosphonooxyhexanoic acid

(4R,5R)-5,6-dihydroxy-2-oxo-4-phosphonooxyhexanoic acid (PubChem CID 154430879) has the molecular formula C6H11O9P and a molecular weight of 258.12 g/mol. Its IUPAC name is (4R,5R)-5,6-dihydroxy-2-oxo-4-phosphonooxyhexanoic acid.

Molecular Properties

Compound Name(4R,5R)-5,6-dihydroxy-2-oxo-4-phosphonooxyhexanoic acid
PubChem CID154430879
Molecular FormulaC6H11O9P
Molecular Weight258.12 g/mol
Exact Mass258.01
IUPAC Name(4R,5R)-5,6-dihydroxy-2-oxo-4-phosphonooxyhexanoic acid
SMILESO=C(O)C(=O)C[C@@H](OP(=O)(O)O)[C@H](O)CO
InChIInChI=1S/C6H11O9P/c7-2-4(9)5(15-16(12,13)14)1-3(8)6(10)11/h4-5,7,9H,1-2H2,(H,10,11)(H2,12,13,14)/t4-,5-/m1/s1
InChIKeyBQJJESVOLZGHQH-RFZPGFLSSA-N
XLogP-2.14
TPSA161.59 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.12
LogP ≤ 5-2.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5,6-dihydroxy-2-oxo-4-phosphonooxyhexanoic acid?
The IUPAC name of (4R,5R)-5,6-dihydroxy-2-oxo-4-phosphonooxyhexanoic acid (CID 154430879) is (4R,5R)-5,6-dihydroxy-2-oxo-4-phosphonooxyhexanoic acid.
What is the SMILES notation for (4R,5R)-5,6-dihydroxy-2-oxo-4-phosphonooxyhexanoic acid?
The canonical SMILES for (4R,5R)-5,6-dihydroxy-2-oxo-4-phosphonooxyhexanoic acid is O=C(O)C(=O)C[C@@H](OP(=O)(O)O)[C@H](O)CO.
What is the InChIKey of (4R,5R)-5,6-dihydroxy-2-oxo-4-phosphonooxyhexanoic acid?
The InChIKey is BQJJESVOLZGHQH-RFZPGFLSSA-N. The full InChI is InChI=1S/C6H11O9P/c7-2-4(9)5(15-16(12,13)14)1-3(8)6(10)11/h4-5,7,9H,1-2H2,(H,10,11)(H2,12,13,14)/t4-,5-/m1/s1.
What are the key properties of (4R,5R)-5,6-dihydroxy-2-oxo-4-phosphonooxyhexanoic acid?
(4R,5R)-5,6-dihydroxy-2-oxo-4-phosphonooxyhexanoic acid has a molecular weight of 258.12 g/mol, XLogP of -2.14, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5,6-dihydroxy-2-oxo-4-phosphonooxyhexanoic acid is sourced from PubChem (CID 154430879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).