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

C28H32F17NO7Si — CID 101271151

IUPACN-[(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
SMILESCC(=O)N[C@H]1C(O[Si](OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(c2ccccc2)C(C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C28H32F17NO7Si/c1-13(48)46-16-18(50)17(49)15(12-47)52-19(16)53-54(20(2,3)4,14-8-6-5-7-9-14)51-11-10-21(29,30)22(31,32)23(33,34)24(35,36)25(37,38)26(39,40)27(41,42)28(43,44)45/h5-9,15-19,47,49-50H,10-12H2,1-4H3,(H,46,48)/t15-,16-,17-,18-,19?,54?/m1/s1
InChIKeyJENOAVZQZNAXTP-MJFNVJCISA-N
MW845.62 g/mol
LogP5.51
Rot. Bonds15

About 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

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 (PubChem CID 101271151) has the molecular formula C28H32F17NO7Si and a molecular weight of 845.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID101271151
Molecular FormulaC28H32F17NO7Si
Molecular Weight845.62 g/mol
Exact Mass845.17
IUPAC NameN-[(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
SMILESCC(=O)N[C@H]1C(O[Si](OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(c2ccccc2)C(C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C28H32F17NO7Si/c1-13(48)46-16-18(50)17(49)15(12-47)52-19(16)53-54(20(2,3)4,14-8-6-5-7-9-14)51-11-10-21(29,30)22(31,32)23(33,34)24(35,36)25(37,38)26(39,40)27(41,42)28(43,44)45/h5-9,15-19,47,49-50H,10-12H2,1-4H3,(H,46,48)/t15-,16-,17-,18-,19?,54?/m1/s1
InChIKeyJENOAVZQZNAXTP-MJFNVJCISA-N
XLogP5.51
TPSA117.48 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.62
LogP ≤ 55.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-phenylethoxy)oxan-3-yl]acetamide
CID 7074901
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-phenylethoxy)oxan-3-yl]acetamide
CID 11872077
N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-phenylbutoxy)oxan-3-yl]acetamide
CID 16103127
[(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-[(2R,3R,4R,5R,6R)-2-benzyl-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-2,2,2-trifluoroacetamide
CID 166515097
N-[(3R,4R,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxyoxan-3-yl]-2,2,2-trifluoroacetamide
CID 170982771
TfaNH(-2d)[TBDPS(-6)]a-Glc1Me
CID 101248139
[(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-[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N[C@H]1C(O[Si](OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(c2ccccc2)C(C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of 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?
The InChIKey is JENOAVZQZNAXTP-MJFNVJCISA-N. The full InChI is InChI=1S/C28H32F17NO7Si/c1-13(48)46-16-18(50)17(49)15(12-47)52-19(16)53-54(20(2,3)4,14-8-6-5-7-9-14)51-11-10-21(29,30)22(31,32)23(33,34)24(35,36)25(37,38)26(39,40)27(41,42)28(43,44)45/h5-9,15-19,47,49-50H,10-12H2,1-4H3,(H,46,48)/t15-,16-,17-,18-,19?,54?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 845.62 g/mol, XLogP of 5.51, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 101271151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).