[(2R,3S,4R)-2,3,4-trihydroxy-6-oxohexyl] phosphate

C6H11O8P-2 — CID 46878412

IUPAC[(2R,3S,4R)-2,3,4-trihydroxy-6-oxohexyl] phosphate
SMILESO=CC[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]
InChIInChI=1S/C6H13O8P/c7-2-1-4(8)6(10)5(9)3-14-15(11,12)13/h2,4-6,8-10H,1,3H2,(H2,11,12,13)/p-2/t4-,5-,6+/m1/s1
InChIKeyMBPFNOMGYSRGQZ-PBXRRBTRSA-L
MW242.12 g/mol
LogP-3.50
Rot. Bonds7

About [(2R,3S,4R)-2,3,4-trihydroxy-6-oxohexyl] phosphate

[(2R,3S,4R)-2,3,4-trihydroxy-6-oxohexyl] phosphate (PubChem CID 46878412) has the molecular formula C6H11O8P-2 and a molecular weight of 242.12 g/mol. Its IUPAC name is [(2R,3S,4R)-2,3,4-trihydroxy-6-oxohexyl] phosphate.

Molecular Properties

Compound Name[(2R,3S,4R)-2,3,4-trihydroxy-6-oxohexyl] phosphate
PubChem CID46878412
Molecular FormulaC6H11O8P-2
Molecular Weight242.12 g/mol
Exact Mass242.02
IUPAC Name[(2R,3S,4R)-2,3,4-trihydroxy-6-oxohexyl] phosphate
SMILESO=CC[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]
InChIInChI=1S/C6H13O8P/c7-2-1-4(8)6(10)5(9)3-14-15(11,12)13/h2,4-6,8-10H,1,3H2,(H2,11,12,13)/p-2/t4-,5-,6+/m1/s1
InChIKeyMBPFNOMGYSRGQZ-PBXRRBTRSA-L
XLogP-3.50
TPSA150.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.12
LogP ≤ 5-3.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

disodium;[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] phosphate
CID 172676675
barium(2+);(2,3,4-trihydroxy-5-oxopentyl) phosphate;hexahydrate
CID 171035174
3,4,5-trihydroxy-6-phosphonatooxyhexanoate
CID 21130360
(3R,4S,5R)-3,4,5-trihydroxy-6-phosphonatooxyhexanoate
CID 59071501
barium(2+);[(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl] phosphate
CID 117072657
tripotassium;(3R,4S,5R)-3,4,5-trihydroxy-6-phosphonatooxyhexanoate
CID 173236721
(4R,5S,6R)-4,5,6-trihydroxy-2-oxo-7-phosphonatooxyheptanoate
CID 5460215
trisodium;(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-phosphonatooxyhexanoate
CID 53393638
[(2R,3S,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] phosphate
CID 23615358
[(2R,3S,4R)-2,3,4-trihydroxy-6-oxohexyl] acetate
CID 54029245
tetrasodium;[(2R,3R,4S)-2,3,4-trihydroxy-5-oxo-6-phosphonatooxyhexyl] phosphate;hydrate
CID 146014410
dipotassium;[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] phosphate
CID 91872652

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-2,3,4-trihydroxy-6-oxohexyl] phosphate?
The IUPAC name of [(2R,3S,4R)-2,3,4-trihydroxy-6-oxohexyl] phosphate (CID 46878412) is [(2R,3S,4R)-2,3,4-trihydroxy-6-oxohexyl] phosphate.
What is the SMILES notation for [(2R,3S,4R)-2,3,4-trihydroxy-6-oxohexyl] phosphate?
The canonical SMILES for [(2R,3S,4R)-2,3,4-trihydroxy-6-oxohexyl] phosphate is O=CC[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-].
What is the InChIKey of [(2R,3S,4R)-2,3,4-trihydroxy-6-oxohexyl] phosphate?
The InChIKey is MBPFNOMGYSRGQZ-PBXRRBTRSA-L. The full InChI is InChI=1S/C6H13O8P/c7-2-1-4(8)6(10)5(9)3-14-15(11,12)13/h2,4-6,8-10H,1,3H2,(H2,11,12,13)/p-2/t4-,5-,6+/m1/s1.
What are the key properties of [(2R,3S,4R)-2,3,4-trihydroxy-6-oxohexyl] phosphate?
[(2R,3S,4R)-2,3,4-trihydroxy-6-oxohexyl] phosphate has a molecular weight of 242.12 g/mol, XLogP of -3.50, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-2,3,4-trihydroxy-6-oxohexyl] phosphate is sourced from PubChem (CID 46878412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).