[(2R,3S,4R,5R,6S)-5-acetamido-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-6-phenylmethoxyoxan-4-yl] acetate

C23H36FNO6Si — CID 162454419

IUPAC[(2R,3S,4R,5R,6S)-5-acetamido-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-6-phenylmethoxyoxan-4-yl] acetate
SMILESCC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](F)[C@@H]1OC(C)=O
InChIInChI=1S/C23H36FNO6Si/c1-15(26)25-20-21(30-16(2)27)19(24)18(14-29-32(6,7)23(3,4)5)31-22(20)28-13-17-11-9-8-10-12-17/h8-12,18-22H,13-14H2,1-7H3,(H,25,26)/t18-,19-,20-,21+,22+/m1/s1
InChIKeyRJFNGVYYFWIFOY-YXIAPDDASA-N
MW469.63 g/mol
LogP3.72
Rot. Bonds8

About [(2R,3S,4R,5R,6S)-5-acetamido-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-6-phenylmethoxyoxan-4-yl] acetate

[(2R,3S,4R,5R,6S)-5-acetamido-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-6-phenylmethoxyoxan-4-yl] acetate (PubChem CID 162454419) has the molecular formula C23H36FNO6Si and a molecular weight of 469.63 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-5-acetamido-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-6-phenylmethoxyoxan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-5-acetamido-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-6-phenylmethoxyoxan-4-yl] acetate
PubChem CID162454419
Molecular FormulaC23H36FNO6Si
Molecular Weight469.63 g/mol
Exact Mass469.23
IUPAC Name[(2R,3S,4R,5R,6S)-5-acetamido-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-6-phenylmethoxyoxan-4-yl] acetate
SMILESCC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](F)[C@@H]1OC(C)=O
InChIInChI=1S/C23H36FNO6Si/c1-15(26)25-20-21(30-16(2)27)19(24)18(14-29-32(6,7)23(3,4)5)31-22(20)28-13-17-11-9-8-10-12-17/h8-12,18-22H,13-14H2,1-7H3,(H,25,26)/t18-,19-,20-,21+,22+/m1/s1
InChIKeyRJFNGVYYFWIFOY-YXIAPDDASA-N
XLogP3.72
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-5-acetamido-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-6-phenylmethoxyoxan-4-yl] acetate?
The IUPAC name of [(2R,3S,4R,5R,6S)-5-acetamido-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-6-phenylmethoxyoxan-4-yl] acetate (CID 162454419) is [(2R,3S,4R,5R,6S)-5-acetamido-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-6-phenylmethoxyoxan-4-yl] acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-5-acetamido-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-6-phenylmethoxyoxan-4-yl] acetate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-5-acetamido-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-6-phenylmethoxyoxan-4-yl] acetate is CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](F)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R,6S)-5-acetamido-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-6-phenylmethoxyoxan-4-yl] acetate?
The InChIKey is RJFNGVYYFWIFOY-YXIAPDDASA-N. The full InChI is InChI=1S/C23H36FNO6Si/c1-15(26)25-20-21(30-16(2)27)19(24)18(14-29-32(6,7)23(3,4)5)31-22(20)28-13-17-11-9-8-10-12-17/h8-12,18-22H,13-14H2,1-7H3,(H,25,26)/t18-,19-,20-,21+,22+/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-5-acetamido-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-6-phenylmethoxyoxan-4-yl] acetate?
[(2R,3S,4R,5R,6S)-5-acetamido-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-6-phenylmethoxyoxan-4-yl] acetate has a molecular weight of 469.63 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-5-acetamido-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-6-phenylmethoxyoxan-4-yl] acetate is sourced from PubChem (CID 162454419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).