(6-cyclohexyl-4-methyl-2H-pyridin-1-yl)oxymethyl dihydrogen phosphate

C13H22NO5P — CID 57344638

IUPAC(6-cyclohexyl-4-methyl-2H-pyridin-1-yl)oxymethyl dihydrogen phosphate
SMILESCC1=CCN(OCOP(=O)(O)O)C(C2CCCCC2)=C1
InChIInChI=1S/C13H22NO5P/c1-11-7-8-14(18-10-19-20(15,16)17)13(9-11)12-5-3-2-4-6-12/h7,9,12H,2-6,8,10H2,1H3,(H2,15,16,17)
InChIKeyBOHAJGAEHIRNCQ-UHFFFAOYSA-N
MW303.30 g/mol
LogP2.71
Rot. Bonds5

About (6-cyclohexyl-4-methyl-2H-pyridin-1-yl)oxymethyl dihydrogen phosphate

(6-cyclohexyl-4-methyl-2H-pyridin-1-yl)oxymethyl dihydrogen phosphate (PubChem CID 57344638) has the molecular formula C13H22NO5P and a molecular weight of 303.30 g/mol. Its IUPAC name is (6-cyclohexyl-4-methyl-2H-pyridin-1-yl)oxymethyl dihydrogen phosphate.

Molecular Properties

Compound Name(6-cyclohexyl-4-methyl-2H-pyridin-1-yl)oxymethyl dihydrogen phosphate
PubChem CID57344638
Molecular FormulaC13H22NO5P
Molecular Weight303.30 g/mol
Exact Mass303.12
IUPAC Name(6-cyclohexyl-4-methyl-2H-pyridin-1-yl)oxymethyl dihydrogen phosphate
SMILESCC1=CCN(OCOP(=O)(O)O)C(C2CCCCC2)=C1
InChIInChI=1S/C13H22NO5P/c1-11-7-8-14(18-10-19-20(15,16)17)13(9-11)12-5-3-2-4-6-12/h7,9,12H,2-6,8,10H2,1H3,(H2,15,16,17)
InChIKeyBOHAJGAEHIRNCQ-UHFFFAOYSA-N
XLogP2.71
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.30
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (6-cyclohexyl-4-methyl-2H-pyridin-1-yl)oxymethyl dihydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6-cyclohexyl-4-methyl-2H-pyridin-1-yl)oxymethyl dihydrogen phosphate?
The IUPAC name of (6-cyclohexyl-4-methyl-2H-pyridin-1-yl)oxymethyl dihydrogen phosphate (CID 57344638) is (6-cyclohexyl-4-methyl-2H-pyridin-1-yl)oxymethyl dihydrogen phosphate.
What is the SMILES notation for (6-cyclohexyl-4-methyl-2H-pyridin-1-yl)oxymethyl dihydrogen phosphate?
The canonical SMILES for (6-cyclohexyl-4-methyl-2H-pyridin-1-yl)oxymethyl dihydrogen phosphate is CC1=CCN(OCOP(=O)(O)O)C(C2CCCCC2)=C1.
What is the InChIKey of (6-cyclohexyl-4-methyl-2H-pyridin-1-yl)oxymethyl dihydrogen phosphate?
The InChIKey is BOHAJGAEHIRNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22NO5P/c1-11-7-8-14(18-10-19-20(15,16)17)13(9-11)12-5-3-2-4-6-12/h7,9,12H,2-6,8,10H2,1H3,(H2,15,16,17).
What are the key properties of (6-cyclohexyl-4-methyl-2H-pyridin-1-yl)oxymethyl dihydrogen phosphate?
(6-cyclohexyl-4-methyl-2H-pyridin-1-yl)oxymethyl dihydrogen phosphate has a molecular weight of 303.30 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-cyclohexyl-4-methyl-2H-pyridin-1-yl)oxymethyl dihydrogen phosphate is sourced from PubChem (CID 57344638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).