[[(R)-1-benzothiophen-5-yl(fluoro)methyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

C21H28FO7PS — CID 176768531

IUPAC[[(R)-1-benzothiophen-5-yl(fluoro)methyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)[C@@H](F)c1ccc2sccc2c1
InChIInChI=1S/C21H28FO7PS/c1-20(2,3)18(23)26-12-28-30(25,29-13-27-19(24)21(4,5)6)17(22)15-7-8-16-14(11-15)9-10-31-16/h7-11,17H,12-13H2,1-6H3/t17-/m1/s1
InChIKeyGIDVGYPIOXWCCW-QGZVFWFLSA-N
MW474.49 g/mol
LogP6.19
Rot. Bonds8

About [[(R)-1-benzothiophen-5-yl(fluoro)methyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

[[(R)-1-benzothiophen-5-yl(fluoro)methyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 176768531) has the molecular formula C21H28FO7PS and a molecular weight of 474.49 g/mol. Its IUPAC name is [[(R)-1-benzothiophen-5-yl(fluoro)methyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[[(R)-1-benzothiophen-5-yl(fluoro)methyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
PubChem CID176768531
Molecular FormulaC21H28FO7PS
Molecular Weight474.49 g/mol
Exact Mass474.13
IUPAC Name[[(R)-1-benzothiophen-5-yl(fluoro)methyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)[C@@H](F)c1ccc2sccc2c1
InChIInChI=1S/C21H28FO7PS/c1-20(2,3)18(23)26-12-28-30(25,29-13-27-19(24)21(4,5)6)17(22)15-7-8-16-14(11-15)9-10-31-16/h7-11,17H,12-13H2,1-6H3/t17-/m1/s1
InChIKeyGIDVGYPIOXWCCW-QGZVFWFLSA-N
XLogP6.19
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.49
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 [[(R)-1-benzothiophen-5-yl(fluoro)methyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [[(R)-1-benzothiophen-5-yl(fluoro)methyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 176768531) is [[(R)-1-benzothiophen-5-yl(fluoro)methyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [[(R)-1-benzothiophen-5-yl(fluoro)methyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [[(R)-1-benzothiophen-5-yl(fluoro)methyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)[C@@H](F)c1ccc2sccc2c1.
What is the InChIKey of [[(R)-1-benzothiophen-5-yl(fluoro)methyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is GIDVGYPIOXWCCW-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H28FO7PS/c1-20(2,3)18(23)26-12-28-30(25,29-13-27-19(24)21(4,5)6)17(22)15-7-8-16-14(11-15)9-10-31-16/h7-11,17H,12-13H2,1-6H3/t17-/m1/s1.
What are the key properties of [[(R)-1-benzothiophen-5-yl(fluoro)methyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
[[(R)-1-benzothiophen-5-yl(fluoro)methyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 474.49 g/mol, XLogP of 6.19, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[(R)-1-benzothiophen-5-yl(fluoro)methyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 176768531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).