N-[(2S,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxy-2-methoxyoxan-3-yl]-2,2,2-trifluoroacetamide

C25H32F3NO6Si — CID 101248139

IUPACN-[(2S,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxy-2-methoxyoxan-3-yl]-2,2,2-trifluoroacetamide
SMILESCO[C@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1NC(=O)C(F)(F)F
InChIInChI=1S/C25H32F3NO6Si/c1-24(2,3)36(16-11-7-5-8-12-16,17-13-9-6-10-14-17)34-15-18-20(30)21(31)19(22(33-4)35-18)29-23(32)25(26,27)28/h5-14,18-22,30-31H,15H2,1-4H3,(H,29,32)/t18-,19-,20-,21-,22+/m1/s1
InChIKeyDKZXCKDBSQOCRN-LMYCIYFBSA-N
MW527.61 g/mol
LogP1.70
Rot. Bonds7

About N-[(2S,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxy-2-methoxyoxan-3-yl]-2,2,2-trifluoroacetamide

N-[(2S,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxy-2-methoxyoxan-3-yl]-2,2,2-trifluoroacetamide (PubChem CID 101248139) has the molecular formula C25H32F3NO6Si and a molecular weight of 527.61 g/mol. Its IUPAC name is N-[(2S,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxy-2-methoxyoxan-3-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(2S,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxy-2-methoxyoxan-3-yl]-2,2,2-trifluoroacetamide
PubChem CID101248139
Molecular FormulaC25H32F3NO6Si
Molecular Weight527.61 g/mol
Exact Mass527.20
IUPAC NameN-[(2S,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxy-2-methoxyoxan-3-yl]-2,2,2-trifluoroacetamide
SMILESCO[C@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1NC(=O)C(F)(F)F
InChIInChI=1S/C25H32F3NO6Si/c1-24(2,3)36(16-11-7-5-8-12-16,17-13-9-6-10-14-17)34-15-18-20(30)21(31)19(22(33-4)35-18)29-23(32)25(26,27)28/h5-14,18-22,30-31H,15H2,1-4H3,(H,29,32)/t18-,19-,20-,21-,22+/m1/s1
InChIKeyDKZXCKDBSQOCRN-LMYCIYFBSA-N
XLogP1.70
TPSA97.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.61
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[tert-butyl-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-phenylsilyl]oxyoxan-2-yl]methyl acetate
CID 11787938
N-[(3aR,4R,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2,2,2-trifluoroacetamide
CID 170982746
N-[(3R,4R,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxyoxan-3-yl]-2,2,2-trifluoroacetamide
CID 170982771
TrocNH(-2d)[TBDPS(-6)]Glc(b)-O-TBDMS
CID 11399829
Gal2Ac3Ac4Ac6Ac(b1-4)[TBDPS(-6)]GlcNAc(b)-N3
CID 162406393
[(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-[tert-butyl-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-phenylsilyl]oxyoxan-2-yl]methyl acetate
CID 101271150
N-[(3R,4R,5S,6R)-2-[tert-butyl-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-phenylsilyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 101271151
N-[(3aR,4R,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2,2,2-trifluoroacetamide
CID 101704239
N-[(3R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxyoxolan-3-yl]-2,2,2-trifluoroacetamide
CID 101704244
TfaNH(-2d)[TMS(-3)][TMS(-4)][TMS(-6)]Glc(b)-O-TBDPS
CID 102223977
N-[(4aR,6S,7R,8R,8aS)-2,2-ditert-butyl-8-[tert-butyl(diphenyl)silyl]oxy-6-propan-2-yloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-yl]-2,2,2-trifluoroacetamide
CID 177474340
N-[(3aR,5S,6R,7R,7aR)-2,2-ditert-butyl-7-[tert-butyl(diphenyl)silyl]oxy-5-propan-2-yloxy-5,6,7,7a-tetrahydro-3aH-[1,3,2]dioxasilolo[4,5-b]pyran-6-yl]-2,2,2-trifluoroacetamide
CID 177589393

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxy-2-methoxyoxan-3-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(2S,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxy-2-methoxyoxan-3-yl]-2,2,2-trifluoroacetamide (CID 101248139) is N-[(2S,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxy-2-methoxyoxan-3-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(2S,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxy-2-methoxyoxan-3-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(2S,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxy-2-methoxyoxan-3-yl]-2,2,2-trifluoroacetamide is CO[C@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1NC(=O)C(F)(F)F.
What is the InChIKey of N-[(2S,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxy-2-methoxyoxan-3-yl]-2,2,2-trifluoroacetamide?
The InChIKey is DKZXCKDBSQOCRN-LMYCIYFBSA-N. The full InChI is InChI=1S/C25H32F3NO6Si/c1-24(2,3)36(16-11-7-5-8-12-16,17-13-9-6-10-14-17)34-15-18-20(30)21(31)19(22(33-4)35-18)29-23(32)25(26,27)28/h5-14,18-22,30-31H,15H2,1-4H3,(H,29,32)/t18-,19-,20-,21-,22+/m1/s1.
What are the key properties of N-[(2S,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxy-2-methoxyoxan-3-yl]-2,2,2-trifluoroacetamide?
N-[(2S,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxy-2-methoxyoxan-3-yl]-2,2,2-trifluoroacetamide has a molecular weight of 527.61 g/mol, XLogP of 1.70, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxy-2-methoxyoxan-3-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 101248139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).