ditert-butyl (2-cyclohexyl-4-methyl-6-oxo-1-pyridinyl)oxymethyl phosphate

C21H36NO6P — CID 67962363

IUPACditert-butyl (2-cyclohexyl-4-methyl-6-oxo-1-pyridinyl)oxymethyl phosphate
SMILESCc1cc(C2CCCCC2)n(OCOP(=O)(OC(C)(C)C)OC(C)(C)C)c(=O)c1
InChIInChI=1S/C21H36NO6P/c1-16-13-18(17-11-9-8-10-12-17)22(19(23)14-16)25-15-26-29(24,27-20(2,3)4)28-21(5,6)7/h13-14,17H,8-12,15H2,1-7H3
InChIKeySQSGLQHBAVTKNW-UHFFFAOYSA-N
MW429.49 g/mol
LogP5.35
Rot. Bonds7

About ditert-butyl (2-cyclohexyl-4-methyl-6-oxo-1-pyridinyl)oxymethyl phosphate

ditert-butyl (2-cyclohexyl-4-methyl-6-oxo-1-pyridinyl)oxymethyl phosphate (PubChem CID 67962363) has the molecular formula C21H36NO6P and a molecular weight of 429.49 g/mol. Its IUPAC name is ditert-butyl (2-cyclohexyl-4-methyl-6-oxo-1-pyridinyl)oxymethyl phosphate.

Molecular Properties

Compound Nameditert-butyl (2-cyclohexyl-4-methyl-6-oxo-1-pyridinyl)oxymethyl phosphate
PubChem CID67962363
Molecular FormulaC21H36NO6P
Molecular Weight429.49 g/mol
Exact Mass429.23
IUPAC Nameditert-butyl (2-cyclohexyl-4-methyl-6-oxo-1-pyridinyl)oxymethyl phosphate
SMILESCc1cc(C2CCCCC2)n(OCOP(=O)(OC(C)(C)C)OC(C)(C)C)c(=O)c1
InChIInChI=1S/C21H36NO6P/c1-16-13-18(17-11-9-8-10-12-17)22(19(23)14-16)25-15-26-29(24,27-20(2,3)4)28-21(5,6)7/h13-14,17H,8-12,15H2,1-7H3
InChIKeySQSGLQHBAVTKNW-UHFFFAOYSA-N
XLogP5.35
TPSA75.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.49
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2-cyclohexyl-4-methyl-6-oxo-1-pyridinyl)oxymethyl phosphate?
The IUPAC name of ditert-butyl (2-cyclohexyl-4-methyl-6-oxo-1-pyridinyl)oxymethyl phosphate (CID 67962363) is ditert-butyl (2-cyclohexyl-4-methyl-6-oxo-1-pyridinyl)oxymethyl phosphate.
What is the SMILES notation for ditert-butyl (2-cyclohexyl-4-methyl-6-oxo-1-pyridinyl)oxymethyl phosphate?
The canonical SMILES for ditert-butyl (2-cyclohexyl-4-methyl-6-oxo-1-pyridinyl)oxymethyl phosphate is Cc1cc(C2CCCCC2)n(OCOP(=O)(OC(C)(C)C)OC(C)(C)C)c(=O)c1.
What is the InChIKey of ditert-butyl (2-cyclohexyl-4-methyl-6-oxo-1-pyridinyl)oxymethyl phosphate?
The InChIKey is SQSGLQHBAVTKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36NO6P/c1-16-13-18(17-11-9-8-10-12-17)22(19(23)14-16)25-15-26-29(24,27-20(2,3)4)28-21(5,6)7/h13-14,17H,8-12,15H2,1-7H3.
What are the key properties of ditert-butyl (2-cyclohexyl-4-methyl-6-oxo-1-pyridinyl)oxymethyl phosphate?
ditert-butyl (2-cyclohexyl-4-methyl-6-oxo-1-pyridinyl)oxymethyl phosphate has a molecular weight of 429.49 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2-cyclohexyl-4-methyl-6-oxo-1-pyridinyl)oxymethyl phosphate is sourced from PubChem (CID 67962363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).