tert-butyl (4R)-4-[(S)-[(4S,5S)-2,2-dimethyl-5-(methylsulfonyloxymethyl)-1,3-dioxolan-4-yl]-phenylmethoxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C25H39NO9S — CID 135001558

IUPACtert-butyl (4R)-4-[(S)-[(4S,5S)-2,2-dimethyl-5-(methylsulfonyloxymethyl)-1,3-dioxolan-4-yl]-phenylmethoxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]([C@H](OCc2ccccc2)[C@@H]2OC(C)(C)O[C@H]2COS(C)(=O)=O)COC1(C)C
InChIInChI=1S/C25H39NO9S/c1-23(2,3)35-22(27)26-18(15-31-24(26,4)5)20(30-14-17-12-10-9-11-13-17)21-19(16-32-36(8,28)29)33-25(6,7)34-21/h9-13,18-21H,14-16H2,1-8H3/t18-,19+,20+,21-/m1/s1
InChIKeyRJWWJSCMAXXGSG-IVAOSVALSA-N
MW529.65 g/mol
LogP3.44
Rot. Bonds8

About tert-butyl (4R)-4-[(S)-[(4S,5S)-2,2-dimethyl-5-(methylsulfonyloxymethyl)-1,3-dioxolan-4-yl]-phenylmethoxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4R)-4-[(S)-[(4S,5S)-2,2-dimethyl-5-(methylsulfonyloxymethyl)-1,3-dioxolan-4-yl]-phenylmethoxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 135001558) has the molecular formula C25H39NO9S and a molecular weight of 529.65 g/mol. Its IUPAC name is tert-butyl (4R)-4-[(S)-[(4S,5S)-2,2-dimethyl-5-(methylsulfonyloxymethyl)-1,3-dioxolan-4-yl]-phenylmethoxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[(S)-[(4S,5S)-2,2-dimethyl-5-(methylsulfonyloxymethyl)-1,3-dioxolan-4-yl]-phenylmethoxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID135001558
Molecular FormulaC25H39NO9S
Molecular Weight529.65 g/mol
Exact Mass529.23
IUPAC Nametert-butyl (4R)-4-[(S)-[(4S,5S)-2,2-dimethyl-5-(methylsulfonyloxymethyl)-1,3-dioxolan-4-yl]-phenylmethoxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]([C@H](OCc2ccccc2)[C@@H]2OC(C)(C)O[C@H]2COS(C)(=O)=O)COC1(C)C
InChIInChI=1S/C25H39NO9S/c1-23(2,3)35-22(27)26-18(15-31-24(26,4)5)20(30-14-17-12-10-9-11-13-17)21-19(16-32-36(8,28)29)33-25(6,7)34-21/h9-13,18-21H,14-16H2,1-8H3/t18-,19+,20+,21-/m1/s1
InChIKeyRJWWJSCMAXXGSG-IVAOSVALSA-N
XLogP3.44
TPSA109.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.65
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[(S)-[(4S,5S)-2,2-dimethyl-5-(methylsulfonyloxymethyl)-1,3-dioxolan-4-yl]-phenylmethoxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R)-4-[(S)-[(4S,5S)-2,2-dimethyl-5-(methylsulfonyloxymethyl)-1,3-dioxolan-4-yl]-phenylmethoxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 135001558) is tert-butyl (4R)-4-[(S)-[(4S,5S)-2,2-dimethyl-5-(methylsulfonyloxymethyl)-1,3-dioxolan-4-yl]-phenylmethoxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-[(S)-[(4S,5S)-2,2-dimethyl-5-(methylsulfonyloxymethyl)-1,3-dioxolan-4-yl]-phenylmethoxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-[(S)-[(4S,5S)-2,2-dimethyl-5-(methylsulfonyloxymethyl)-1,3-dioxolan-4-yl]-phenylmethoxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@@H]([C@H](OCc2ccccc2)[C@@H]2OC(C)(C)O[C@H]2COS(C)(=O)=O)COC1(C)C.
What is the InChIKey of tert-butyl (4R)-4-[(S)-[(4S,5S)-2,2-dimethyl-5-(methylsulfonyloxymethyl)-1,3-dioxolan-4-yl]-phenylmethoxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is RJWWJSCMAXXGSG-IVAOSVALSA-N. The full InChI is InChI=1S/C25H39NO9S/c1-23(2,3)35-22(27)26-18(15-31-24(26,4)5)20(30-14-17-12-10-9-11-13-17)21-19(16-32-36(8,28)29)33-25(6,7)34-21/h9-13,18-21H,14-16H2,1-8H3/t18-,19+,20+,21-/m1/s1.
What are the key properties of tert-butyl (4R)-4-[(S)-[(4S,5S)-2,2-dimethyl-5-(methylsulfonyloxymethyl)-1,3-dioxolan-4-yl]-phenylmethoxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4R)-4-[(S)-[(4S,5S)-2,2-dimethyl-5-(methylsulfonyloxymethyl)-1,3-dioxolan-4-yl]-phenylmethoxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 529.65 g/mol, XLogP of 3.44, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-[(S)-[(4S,5S)-2,2-dimethyl-5-(methylsulfonyloxymethyl)-1,3-dioxolan-4-yl]-phenylmethoxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 135001558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).