dimethyl (2,3,4,5-tetrahydroxy-6-oxohexyl) phosphate

C8H17O9P — CID 58974542

IUPACdimethyl (2,3,4,5-tetrahydroxy-6-oxohexyl) phosphate
SMILESCOP(=O)(OC)OCC(O)C(O)C(O)C(O)C=O
InChIInChI=1S/C8H17O9P/c1-15-18(14,16-2)17-4-6(11)8(13)7(12)5(10)3-9/h3,5-8,10-13H,4H2,1-2H3
InChIKeyKNNZZUCMSAGERS-UHFFFAOYSA-N
MW288.19 g/mol
LogP-1.95
Rot. Bonds9

About dimethyl (2,3,4,5-tetrahydroxy-6-oxohexyl) phosphate

dimethyl (2,3,4,5-tetrahydroxy-6-oxohexyl) phosphate (PubChem CID 58974542) has the molecular formula C8H17O9P and a molecular weight of 288.19 g/mol. Its IUPAC name is dimethyl (2,3,4,5-tetrahydroxy-6-oxohexyl) phosphate.

Molecular Properties

Compound Namedimethyl (2,3,4,5-tetrahydroxy-6-oxohexyl) phosphate
PubChem CID58974542
Molecular FormulaC8H17O9P
Molecular Weight288.19 g/mol
Exact Mass288.06
IUPAC Namedimethyl (2,3,4,5-tetrahydroxy-6-oxohexyl) phosphate
SMILESCOP(=O)(OC)OCC(O)C(O)C(O)C(O)C=O
InChIInChI=1S/C8H17O9P/c1-15-18(14,16-2)17-4-6(11)8(13)7(12)5(10)3-9/h3,5-8,10-13H,4H2,1-2H3
InChIKeyKNNZZUCMSAGERS-UHFFFAOYSA-N
XLogP-1.95
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.19
LogP ≤ 5-1.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate
CID 87521417
O-methylhydroxylamine;bis([(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate)
CID 87931146
O-methylhydroxylamine;[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate
CID 87280261
disodium;[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] phosphate
CID 172676675
CID 89401296
CID 89401296
CID 156594754
CID 156594754
CID 131881916
CID 131881916
potassium (2,3,4,5-tetrahydroxy-6-oxohexyl) hydrogen phosphate
CID 171320667
2,3,4,5,6-pentahydroxyhexanal;(2,3,4,5-tetrahydroxy-6-oxohexyl) dihydrogen phosphate
CID 170312997
O-methylhydroxylamine;[(2R,3R,4R)-2,3,4-trihydroxy-5-oxopentyl] dihydrogen phosphate
CID 87279976
[(2R,3R,4R)-2,3,4-trihydroxy-5-oxo(513C)pentyl] dihydrogen phosphate
CID 14029335
barium(2+);(2,3,4-trihydroxy-5-oxopentyl) phosphate;hexahydrate
CID 171035174

Frequently Asked Questions

What is the IUPAC name of dimethyl (2,3,4,5-tetrahydroxy-6-oxohexyl) phosphate?
The IUPAC name of dimethyl (2,3,4,5-tetrahydroxy-6-oxohexyl) phosphate (CID 58974542) is dimethyl (2,3,4,5-tetrahydroxy-6-oxohexyl) phosphate.
What is the SMILES notation for dimethyl (2,3,4,5-tetrahydroxy-6-oxohexyl) phosphate?
The canonical SMILES for dimethyl (2,3,4,5-tetrahydroxy-6-oxohexyl) phosphate is COP(=O)(OC)OCC(O)C(O)C(O)C(O)C=O.
What is the InChIKey of dimethyl (2,3,4,5-tetrahydroxy-6-oxohexyl) phosphate?
The InChIKey is KNNZZUCMSAGERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17O9P/c1-15-18(14,16-2)17-4-6(11)8(13)7(12)5(10)3-9/h3,5-8,10-13H,4H2,1-2H3.
What are the key properties of dimethyl (2,3,4,5-tetrahydroxy-6-oxohexyl) phosphate?
dimethyl (2,3,4,5-tetrahydroxy-6-oxohexyl) phosphate has a molecular weight of 288.19 g/mol, XLogP of -1.95, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2,3,4,5-tetrahydroxy-6-oxohexyl) phosphate is sourced from PubChem (CID 58974542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).