2,2,2-trifluoro-N-[(2S,3R,4R,5R,6R)-2-phenylsulfanyl-4,5-bis(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-3-yl]acetamide

C23H40F3NO5SSi3 — CID 102223973

IUPAC2,2,2-trifluoro-N-[(2S,3R,4R,5R,6R)-2-phenylsulfanyl-4,5-bis(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-3-yl]acetamide
SMILESC[Si](C)(C)OC[C@H]1O[C@@H](Sc2ccccc2)[C@H](NC(=O)C(F)(F)F)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C
InChIInChI=1S/C23H40F3NO5SSi3/c1-34(2,3)29-15-17-19(31-35(4,5)6)20(32-36(7,8)9)18(27-22(28)23(24,25)26)21(30-17)33-16-13-11-10-12-14-16/h10-14,17-21H,15H2,1-9H3,(H,27,28)/t17-,18-,19-,20-,21+/m1/s1
InChIKeyMFZMHQFVEJCMNJ-ONUIULTDSA-N
MW583.89 g/mol
LogP5.84
Rot. Bonds10

About 2,2,2-trifluoro-N-[(2S,3R,4R,5R,6R)-2-phenylsulfanyl-4,5-bis(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-3-yl]acetamide

2,2,2-trifluoro-N-[(2S,3R,4R,5R,6R)-2-phenylsulfanyl-4,5-bis(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-3-yl]acetamide (PubChem CID 102223973) has the molecular formula C23H40F3NO5SSi3 and a molecular weight of 583.89 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(2S,3R,4R,5R,6R)-2-phenylsulfanyl-4,5-bis(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-3-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(2S,3R,4R,5R,6R)-2-phenylsulfanyl-4,5-bis(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-3-yl]acetamide
PubChem CID102223973
Molecular FormulaC23H40F3NO5SSi3
Molecular Weight583.89 g/mol
Exact Mass583.19
IUPAC Name2,2,2-trifluoro-N-[(2S,3R,4R,5R,6R)-2-phenylsulfanyl-4,5-bis(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-3-yl]acetamide
SMILESC[Si](C)(C)OC[C@H]1O[C@@H](Sc2ccccc2)[C@H](NC(=O)C(F)(F)F)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C
InChIInChI=1S/C23H40F3NO5SSi3/c1-34(2,3)29-15-17-19(31-35(4,5)6)20(32-36(7,8)9)18(27-22(28)23(24,25)26)21(30-17)33-16-13-11-10-12-14-16/h10-14,17-21H,15H2,1-9H3,(H,27,28)/t17-,18-,19-,20-,21+/m1/s1
InChIKeyMFZMHQFVEJCMNJ-ONUIULTDSA-N
XLogP5.84
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.89
LogP ≤ 55.84
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 2,2,2-trifluoro-N-[(2S,3R,4R,5R,6R)-2-phenylsulfanyl-4,5-bis(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-3-yl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(2S,3R,4R,5R,6R)-2-phenylsulfanyl-4,5-bis(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-3-yl]acetamide (CID 102223973) is 2,2,2-trifluoro-N-[(2S,3R,4R,5R,6R)-2-phenylsulfanyl-4,5-bis(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-3-yl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(2S,3R,4R,5R,6R)-2-phenylsulfanyl-4,5-bis(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-3-yl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(2S,3R,4R,5R,6R)-2-phenylsulfanyl-4,5-bis(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-3-yl]acetamide is C[Si](C)(C)OC[C@H]1O[C@@H](Sc2ccccc2)[C@H](NC(=O)C(F)(F)F)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C.
What is the InChIKey of 2,2,2-trifluoro-N-[(2S,3R,4R,5R,6R)-2-phenylsulfanyl-4,5-bis(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-3-yl]acetamide?
The InChIKey is MFZMHQFVEJCMNJ-ONUIULTDSA-N. The full InChI is InChI=1S/C23H40F3NO5SSi3/c1-34(2,3)29-15-17-19(31-35(4,5)6)20(32-36(7,8)9)18(27-22(28)23(24,25)26)21(30-17)33-16-13-11-10-12-14-16/h10-14,17-21H,15H2,1-9H3,(H,27,28)/t17-,18-,19-,20-,21+/m1/s1.
What are the key properties of 2,2,2-trifluoro-N-[(2S,3R,4R,5R,6R)-2-phenylsulfanyl-4,5-bis(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-3-yl]acetamide?
2,2,2-trifluoro-N-[(2S,3R,4R,5R,6R)-2-phenylsulfanyl-4,5-bis(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-3-yl]acetamide has a molecular weight of 583.89 g/mol, XLogP of 5.84, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(2S,3R,4R,5R,6R)-2-phenylsulfanyl-4,5-bis(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 102223973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).