6-aminohexyl [(2R)-2-(hydroperoxymethyl)oxolan-3-yl] hydrogen phosphate

C11H24NO7P — CID 90078312

IUPAC6-aminohexyl [(2R)-2-(hydroperoxymethyl)oxolan-3-yl] hydrogen phosphate
SMILESNCCCCCCOP(=O)(O)OC1CCO[C@@H]1COO
InChIInChI=1S/C11H24NO7P/c12-6-3-1-2-4-7-18-20(14,15)19-10-5-8-16-11(10)9-17-13/h10-11,13H,1-9,12H2,(H,14,15)/t10?,11-/m1/s1
InChIKeyAGCDEZQFKMFUGH-RRKGBCIJSA-N
MW313.29 g/mol
LogP1.29
Rot. Bonds11

About 6-aminohexyl [(2R)-2-(hydroperoxymethyl)oxolan-3-yl] hydrogen phosphate

6-aminohexyl [(2R)-2-(hydroperoxymethyl)oxolan-3-yl] hydrogen phosphate (PubChem CID 90078312) has the molecular formula C11H24NO7P and a molecular weight of 313.29 g/mol. Its IUPAC name is 6-aminohexyl [(2R)-2-(hydroperoxymethyl)oxolan-3-yl] hydrogen phosphate.

Molecular Properties

Compound Name6-aminohexyl [(2R)-2-(hydroperoxymethyl)oxolan-3-yl] hydrogen phosphate
PubChem CID90078312
Molecular FormulaC11H24NO7P
Molecular Weight313.29 g/mol
Exact Mass313.13
IUPAC Name6-aminohexyl [(2R)-2-(hydroperoxymethyl)oxolan-3-yl] hydrogen phosphate
SMILESNCCCCCCOP(=O)(O)OC1CCO[C@@H]1COO
InChIInChI=1S/C11H24NO7P/c12-6-3-1-2-4-7-18-20(14,15)19-10-5-8-16-11(10)9-17-13/h10-11,13H,1-9,12H2,(H,14,15)/t10?,11-/m1/s1
InChIKeyAGCDEZQFKMFUGH-RRKGBCIJSA-N
XLogP1.29
TPSA120.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.29
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-aminohexyl [(2R)-2-(hydroperoxymethyl)oxolan-3-yl] hydrogen phosphate?
The IUPAC name of 6-aminohexyl [(2R)-2-(hydroperoxymethyl)oxolan-3-yl] hydrogen phosphate (CID 90078312) is 6-aminohexyl [(2R)-2-(hydroperoxymethyl)oxolan-3-yl] hydrogen phosphate.
What is the SMILES notation for 6-aminohexyl [(2R)-2-(hydroperoxymethyl)oxolan-3-yl] hydrogen phosphate?
The canonical SMILES for 6-aminohexyl [(2R)-2-(hydroperoxymethyl)oxolan-3-yl] hydrogen phosphate is NCCCCCCOP(=O)(O)OC1CCO[C@@H]1COO.
What is the InChIKey of 6-aminohexyl [(2R)-2-(hydroperoxymethyl)oxolan-3-yl] hydrogen phosphate?
The InChIKey is AGCDEZQFKMFUGH-RRKGBCIJSA-N. The full InChI is InChI=1S/C11H24NO7P/c12-6-3-1-2-4-7-18-20(14,15)19-10-5-8-16-11(10)9-17-13/h10-11,13H,1-9,12H2,(H,14,15)/t10?,11-/m1/s1.
What are the key properties of 6-aminohexyl [(2R)-2-(hydroperoxymethyl)oxolan-3-yl] hydrogen phosphate?
6-aminohexyl [(2R)-2-(hydroperoxymethyl)oxolan-3-yl] hydrogen phosphate has a molecular weight of 313.29 g/mol, XLogP of 1.29, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-aminohexyl [(2R)-2-(hydroperoxymethyl)oxolan-3-yl] hydrogen phosphate is sourced from PubChem (CID 90078312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).