[(1R,2S,3S,4S)-1,2,3,4-tetrahydroxy-5-oxocyclohexyl]methyl dihydrogen phosphate

C7H13O9P — CID 86583398

IUPAC[(1R,2S,3S,4S)-1,2,3,4-tetrahydroxy-5-oxocyclohexyl]methyl dihydrogen phosphate
SMILESO=C1C[C@@](O)(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C7H13O9P/c8-3-1-7(12,2-16-17(13,14)15)6(11)5(10)4(3)9/h4-6,9-12H,1-2H2,(H2,13,14,15)/t4-,5-,6+,7-/m1/s1
InChIKeyWBHJALJLPRKCBI-MVIOUDGNSA-N
MW272.15 g/mol
LogP-3.12
Rot. Bonds3

About [(1R,2S,3S,4S)-1,2,3,4-tetrahydroxy-5-oxocyclohexyl]methyl dihydrogen phosphate

[(1R,2S,3S,4S)-1,2,3,4-tetrahydroxy-5-oxocyclohexyl]methyl dihydrogen phosphate (PubChem CID 86583398) has the molecular formula C7H13O9P and a molecular weight of 272.15 g/mol. Its IUPAC name is [(1R,2S,3S,4S)-1,2,3,4-tetrahydroxy-5-oxocyclohexyl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(1R,2S,3S,4S)-1,2,3,4-tetrahydroxy-5-oxocyclohexyl]methyl dihydrogen phosphate
PubChem CID86583398
Molecular FormulaC7H13O9P
Molecular Weight272.15 g/mol
Exact Mass272.03
IUPAC Name[(1R,2S,3S,4S)-1,2,3,4-tetrahydroxy-5-oxocyclohexyl]methyl dihydrogen phosphate
SMILESO=C1C[C@@](O)(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C7H13O9P/c8-3-1-7(12,2-16-17(13,14)15)6(11)5(10)4(3)9/h4-6,9-12H,1-2H2,(H2,13,14,15)/t4-,5-,6+,7-/m1/s1
InChIKeyWBHJALJLPRKCBI-MVIOUDGNSA-N
XLogP-3.12
TPSA164.75 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.15
LogP ≤ 5-3.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,4S)-1,2,3,4-tetrahydroxy-5-oxocyclohexyl]methyl dihydrogen phosphate?
The IUPAC name of [(1R,2S,3S,4S)-1,2,3,4-tetrahydroxy-5-oxocyclohexyl]methyl dihydrogen phosphate (CID 86583398) is [(1R,2S,3S,4S)-1,2,3,4-tetrahydroxy-5-oxocyclohexyl]methyl dihydrogen phosphate.
What is the SMILES notation for [(1R,2S,3S,4S)-1,2,3,4-tetrahydroxy-5-oxocyclohexyl]methyl dihydrogen phosphate?
The canonical SMILES for [(1R,2S,3S,4S)-1,2,3,4-tetrahydroxy-5-oxocyclohexyl]methyl dihydrogen phosphate is O=C1C[C@@](O)(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of [(1R,2S,3S,4S)-1,2,3,4-tetrahydroxy-5-oxocyclohexyl]methyl dihydrogen phosphate?
The InChIKey is WBHJALJLPRKCBI-MVIOUDGNSA-N. The full InChI is InChI=1S/C7H13O9P/c8-3-1-7(12,2-16-17(13,14)15)6(11)5(10)4(3)9/h4-6,9-12H,1-2H2,(H2,13,14,15)/t4-,5-,6+,7-/m1/s1.
What are the key properties of [(1R,2S,3S,4S)-1,2,3,4-tetrahydroxy-5-oxocyclohexyl]methyl dihydrogen phosphate?
[(1R,2S,3S,4S)-1,2,3,4-tetrahydroxy-5-oxocyclohexyl]methyl dihydrogen phosphate has a molecular weight of 272.15 g/mol, XLogP of -3.12, 3 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,4S)-1,2,3,4-tetrahydroxy-5-oxocyclohexyl]methyl dihydrogen phosphate is sourced from PubChem (CID 86583398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).