[(3S,4R)-3,4-dihydroxy-2-oxohexyl] dihydrogen phosphate

C6H13O7P — CID 14844445

IUPAC[(3S,4R)-3,4-dihydroxy-2-oxohexyl] dihydrogen phosphate
SMILESCC[C@@H](O)[C@H](O)C(=O)COP(=O)(O)O
InChIInChI=1S/C6H13O7P/c1-2-4(7)6(9)5(8)3-13-14(10,11)12/h4,6-7,9H,2-3H2,1H3,(H2,10,11,12)/t4-,6+/m1/s1
InChIKeySHCSIRRKLZQXBC-XINAWCOVSA-N
MW228.14 g/mol
LogP-1.20
Rot. Bonds6

About [(3S,4R)-3,4-dihydroxy-2-oxohexyl] dihydrogen phosphate

[(3S,4R)-3,4-dihydroxy-2-oxohexyl] dihydrogen phosphate (PubChem CID 14844445) has the molecular formula C6H13O7P and a molecular weight of 228.14 g/mol. Its IUPAC name is [(3S,4R)-3,4-dihydroxy-2-oxohexyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(3S,4R)-3,4-dihydroxy-2-oxohexyl] dihydrogen phosphate
PubChem CID14844445
Molecular FormulaC6H13O7P
Molecular Weight228.14 g/mol
Exact Mass228.04
IUPAC Name[(3S,4R)-3,4-dihydroxy-2-oxohexyl] dihydrogen phosphate
SMILESCC[C@@H](O)[C@H](O)C(=O)COP(=O)(O)O
InChIInChI=1S/C6H13O7P/c1-2-4(7)6(9)5(8)3-13-14(10,11)12/h4,6-7,9H,2-3H2,1H3,(H2,10,11,12)/t4-,6+/m1/s1
InChIKeySHCSIRRKLZQXBC-XINAWCOVSA-N
XLogP-1.20
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.14
LogP ≤ 5-1.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4S)-3,4-dihydroxy-2-oxohexyl] dihydrogen phosphate
CID 14844446
[(2S,3S)-2,3-dihydroxy-4-oxo-5-phosphonooxypentyl] dihydrogen phosphate
CID 53481986
[(2R,3R,4S)-2,3,4-trihydroxy-5-oxo-6-phosphonooxyhexyl] dihydrogen phosphate;hydrate
CID 138611496
(5R,6S)-5,6-dihydroxy-2,7-dioxo-8-phosphonooxyoctanoic acid
CID 101088701
sodium;hydride;[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] dihydrogen phosphate
CID 173292543
[(2R,3R,4R)-2,3,4,5,6-pentahydroxy-7-oxo-8-phosphonooxyoctyl] dihydrogen phosphate
CID 135053948
[(3S,4R)-3,4-dihydroxy-2-oxo-5-phosphonooxypentyl] hydroxy hydrogen phosphate
CID 171125487
(2S)-2-hydroxypropanal;[(3R,4R,5S)-3,4,5-trihydroxy-2-oxohexyl] dihydrogen phosphate
CID 157152928
phosphono [(3S,4R)-3,4,5-trihydroxy-2-oxopentyl] hydrogen phosphate
CID 126564155
[(3S)-3,4-dihydroxy-2-oxobutyl] dihydrogen phosphate
CID 5459897
[(3R,4S)-3,4,5-trihydroxy-2-oxo-6-sulfanylidenehexyl] dihydrogen phosphate
CID 87930759
(3-hydroxy-2-oxooctyl) dihydrogen phosphate
CID 87401680

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3,4-dihydroxy-2-oxohexyl] dihydrogen phosphate?
The IUPAC name of [(3S,4R)-3,4-dihydroxy-2-oxohexyl] dihydrogen phosphate (CID 14844445) is [(3S,4R)-3,4-dihydroxy-2-oxohexyl] dihydrogen phosphate.
What is the SMILES notation for [(3S,4R)-3,4-dihydroxy-2-oxohexyl] dihydrogen phosphate?
The canonical SMILES for [(3S,4R)-3,4-dihydroxy-2-oxohexyl] dihydrogen phosphate is CC[C@@H](O)[C@H](O)C(=O)COP(=O)(O)O.
What is the InChIKey of [(3S,4R)-3,4-dihydroxy-2-oxohexyl] dihydrogen phosphate?
The InChIKey is SHCSIRRKLZQXBC-XINAWCOVSA-N. The full InChI is InChI=1S/C6H13O7P/c1-2-4(7)6(9)5(8)3-13-14(10,11)12/h4,6-7,9H,2-3H2,1H3,(H2,10,11,12)/t4-,6+/m1/s1.
What are the key properties of [(3S,4R)-3,4-dihydroxy-2-oxohexyl] dihydrogen phosphate?
[(3S,4R)-3,4-dihydroxy-2-oxohexyl] dihydrogen phosphate has a molecular weight of 228.14 g/mol, XLogP of -1.20, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3,4-dihydroxy-2-oxohexyl] dihydrogen phosphate is sourced from PubChem (CID 14844445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).