[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxooctyl] dihydrogen phosphate

C8H17O9P — CID 132606689

IUPAC[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxooctyl] dihydrogen phosphate
SMILESCCC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
InChIInChI=1S/C8H17O9P/c1-2-4(9)6(11)8(13)7(12)5(10)3-17-18(14,15)16/h5-8,10-13H,2-3H2,1H3,(H2,14,15,16)/t5-,6-,7-,8+/m1/s1
InChIKeyDKTHZPSSWSSFPW-XUTVFYLZSA-N
MW288.19 g/mol
LogP-2.48
Rot. Bonds8

About [(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxooctyl] dihydrogen phosphate

[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxooctyl] dihydrogen phosphate (PubChem CID 132606689) has the molecular formula C8H17O9P and a molecular weight of 288.19 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxooctyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxooctyl] dihydrogen phosphate
PubChem CID132606689
Molecular FormulaC8H17O9P
Molecular Weight288.19 g/mol
Exact Mass288.06
IUPAC Name[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxooctyl] dihydrogen phosphate
SMILESCCC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
InChIInChI=1S/C8H17O9P/c1-2-4(9)6(11)8(13)7(12)5(10)3-17-18(14,15)16/h5-8,10-13H,2-3H2,1H3,(H2,14,15,16)/t5-,6-,7-,8+/m1/s1
InChIKeyDKTHZPSSWSSFPW-XUTVFYLZSA-N
XLogP-2.48
TPSA164.75 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.19
LogP ≤ 5-2.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S)-2,3,4-trihydroxy-5-oxoheptyl] dihydrogen phosphate
CID 102452330
[(2R,3R,4R)-2,3,4,5,6-pentahydroxy-7-oxo-8-phosphonooxyoctyl] dihydrogen phosphate
CID 135053948
[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxoheptyl] dihydrogen phosphate
CID 15942876
GLUCONIC ACID 6-(DIHYDROGEN PHOSPHATE), BARIUM SALT
CID 126960458
(6-fluoro-2,3,4,5-tetrahydroxy-6-oxohexyl) dihydrogen phosphate
CID 175056862
[(2R,3R,4S)-2,3,4-trihydroxy-5-oxo-6-phosphonooxyhexyl] dihydrogen phosphate;hydrate
CID 138611496
sodium;hydride;[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] dihydrogen phosphate
CID 173404445
2,3,4-trihydroxy-5-phosphonooxypentanoic acid
CID 3283969
[(2S,3R)-2,3-dihydroxy-4-oxo(1,2,3-13C3)pentyl] dihydrogen phosphate
CID 135481610
(6-amino-2,3,4,5-tetrahydroxyhexyl) dihydrogen phosphate
CID 175109402
[(2R,3S)-2,3-dihydroxy-4-oxo(1,2,3-13C3)pentyl] dihydrogen phosphate
CID 10656380
[(2R,3S)-2,3-dihydroxy-4-oxo(1,2,3,4,5-13C5)pentyl] dihydrogen phosphate
CID 10822726

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxooctyl] dihydrogen phosphate?
The IUPAC name of [(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxooctyl] dihydrogen phosphate (CID 132606689) is [(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxooctyl] dihydrogen phosphate.
What is the SMILES notation for [(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxooctyl] dihydrogen phosphate?
The canonical SMILES for [(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxooctyl] dihydrogen phosphate is CCC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O.
What is the InChIKey of [(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxooctyl] dihydrogen phosphate?
The InChIKey is DKTHZPSSWSSFPW-XUTVFYLZSA-N. The full InChI is InChI=1S/C8H17O9P/c1-2-4(9)6(11)8(13)7(12)5(10)3-17-18(14,15)16/h5-8,10-13H,2-3H2,1H3,(H2,14,15,16)/t5-,6-,7-,8+/m1/s1.
What are the key properties of [(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxooctyl] dihydrogen phosphate?
[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxooctyl] dihydrogen phosphate has a molecular weight of 288.19 g/mol, XLogP of -2.48, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxooctyl] dihydrogen phosphate is sourced from PubChem (CID 132606689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).