[2,2-dimethylpropanoyloxymethoxy-[1-[[(3R)-3-hydroxyoxolan-2-yl]methyl]triazol-4-yl]phosphoryl]oxymethyl 2,2-dimethylpropanoate

C19H32N3O9P — CID 177194990

IUPAC[2,2-dimethylpropanoyloxymethoxy-[1-[[(3R)-3-hydroxyoxolan-2-yl]methyl]triazol-4-yl]phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)c1cn(CC2OCC[C@H]2O)nn1
InChIInChI=1S/C19H32N3O9P/c1-18(2,3)16(24)28-11-30-32(26,31-12-29-17(25)19(4,5)6)15-10-22(21-20-15)9-14-13(23)7-8-27-14/h10,13-14,23H,7-9,11-12H2,1-6H3/t13-,14?/m1/s1
InChIKeyMQWWELXGNMPEKM-KWCCSABGSA-N
MW477.45 g/mol
LogP1.37
Rot. Bonds9

About [2,2-dimethylpropanoyloxymethoxy-[1-[[(3R)-3-hydroxyoxolan-2-yl]methyl]triazol-4-yl]phosphoryl]oxymethyl 2,2-dimethylpropanoate

[2,2-dimethylpropanoyloxymethoxy-[1-[[(3R)-3-hydroxyoxolan-2-yl]methyl]triazol-4-yl]phosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 177194990) has the molecular formula C19H32N3O9P and a molecular weight of 477.45 g/mol. Its IUPAC name is [2,2-dimethylpropanoyloxymethoxy-[1-[[(3R)-3-hydroxyoxolan-2-yl]methyl]triazol-4-yl]phosphoryl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2,2-dimethylpropanoyloxymethoxy-[1-[[(3R)-3-hydroxyoxolan-2-yl]methyl]triazol-4-yl]phosphoryl]oxymethyl 2,2-dimethylpropanoate
PubChem CID177194990
Molecular FormulaC19H32N3O9P
Molecular Weight477.45 g/mol
Exact Mass477.19
IUPAC Name[2,2-dimethylpropanoyloxymethoxy-[1-[[(3R)-3-hydroxyoxolan-2-yl]methyl]triazol-4-yl]phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)c1cn(CC2OCC[C@H]2O)nn1
InChIInChI=1S/C19H32N3O9P/c1-18(2,3)16(24)28-11-30-32(26,31-12-29-17(25)19(4,5)6)15-10-22(21-20-15)9-14-13(23)7-8-27-14/h10,13-14,23H,7-9,11-12H2,1-6H3/t13-,14?/m1/s1
InChIKeyMQWWELXGNMPEKM-KWCCSABGSA-N
XLogP1.37
TPSA148.30 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.45
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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 [2,2-dimethylpropanoyloxymethoxy-[1-[[(3R)-3-hydroxyoxolan-2-yl]methyl]triazol-4-yl]phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [2,2-dimethylpropanoyloxymethoxy-[1-[[(3R)-3-hydroxyoxolan-2-yl]methyl]triazol-4-yl]phosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 177194990) is [2,2-dimethylpropanoyloxymethoxy-[1-[[(3R)-3-hydroxyoxolan-2-yl]methyl]triazol-4-yl]phosphoryl]oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [2,2-dimethylpropanoyloxymethoxy-[1-[[(3R)-3-hydroxyoxolan-2-yl]methyl]triazol-4-yl]phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [2,2-dimethylpropanoyloxymethoxy-[1-[[(3R)-3-hydroxyoxolan-2-yl]methyl]triazol-4-yl]phosphoryl]oxymethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)c1cn(CC2OCC[C@H]2O)nn1.
What is the InChIKey of [2,2-dimethylpropanoyloxymethoxy-[1-[[(3R)-3-hydroxyoxolan-2-yl]methyl]triazol-4-yl]phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is MQWWELXGNMPEKM-KWCCSABGSA-N. The full InChI is InChI=1S/C19H32N3O9P/c1-18(2,3)16(24)28-11-30-32(26,31-12-29-17(25)19(4,5)6)15-10-22(21-20-15)9-14-13(23)7-8-27-14/h10,13-14,23H,7-9,11-12H2,1-6H3/t13-,14?/m1/s1.
What are the key properties of [2,2-dimethylpropanoyloxymethoxy-[1-[[(3R)-3-hydroxyoxolan-2-yl]methyl]triazol-4-yl]phosphoryl]oxymethyl 2,2-dimethylpropanoate?
[2,2-dimethylpropanoyloxymethoxy-[1-[[(3R)-3-hydroxyoxolan-2-yl]methyl]triazol-4-yl]phosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 477.45 g/mol, XLogP of 1.37, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethylpropanoyloxymethoxy-[1-[[(3R)-3-hydroxyoxolan-2-yl]methyl]triazol-4-yl]phosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 177194990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).