N-[(2R,3R,4R,5S,6R)-5-[[(2R,4aR,6R,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-4-hydroxy-2-methoxyoxan-3-yl]acetamide

C44H61NO11Si — CID 11491306

IUPACN-[(2R,3R,4R,5S,6R)-5-[[(2R,4aR,6R,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-4-hydroxy-2-methoxyoxan-3-yl]acetamide
SMILESCO[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C(C)C)[C@@H](O[C@H]2O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H](O)[C@H]1NC(C)=O
InChIInChI=1S/C44H61NO11Si/c1-28(2)44(4,5)57(7,8)52-27-34-37(36(47)35(45-29(3)46)42(48-6)53-34)55-43-40(50-25-31-20-14-10-15-21-31)39(49-24-30-18-12-9-13-19-30)38-33(54-43)26-51-41(56-38)32-22-16-11-17-23-32/h9-23,28,33-43,47H,24-27H2,1-8H3,(H,45,46)/t33-,34-,35-,36-,37-,38-,39+,40-,41-,42-,43-/m1/s1
InChIKeyZVXUYTRXZXSQOW-MSJNXZTLSA-N
MW808.05 g/mol
LogP6.28
Rot. Bonds16

About N-[(2R,3R,4R,5S,6R)-5-[[(2R,4aR,6R,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-4-hydroxy-2-methoxyoxan-3-yl]acetamide

N-[(2R,3R,4R,5S,6R)-5-[[(2R,4aR,6R,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-4-hydroxy-2-methoxyoxan-3-yl]acetamide (PubChem CID 11491306) has the molecular formula C44H61NO11Si and a molecular weight of 808.05 g/mol. Its IUPAC name is N-[(2R,3R,4R,5S,6R)-5-[[(2R,4aR,6R,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-4-hydroxy-2-methoxyoxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,3R,4R,5S,6R)-5-[[(2R,4aR,6R,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-4-hydroxy-2-methoxyoxan-3-yl]acetamide
PubChem CID11491306
Molecular FormulaC44H61NO11Si
Molecular Weight808.05 g/mol
Exact Mass807.40
IUPAC NameN-[(2R,3R,4R,5S,6R)-5-[[(2R,4aR,6R,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-4-hydroxy-2-methoxyoxan-3-yl]acetamide
SMILESCO[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C(C)C)[C@@H](O[C@H]2O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H](O)[C@H]1NC(C)=O
InChIInChI=1S/C44H61NO11Si/c1-28(2)44(4,5)57(7,8)52-27-34-37(36(47)35(45-29(3)46)42(48-6)53-34)55-43-40(50-25-31-20-14-10-15-21-31)39(49-24-30-18-12-9-13-19-30)38-33(54-43)26-51-41(56-38)32-22-16-11-17-23-32/h9-23,28,33-43,47H,24-27H2,1-8H3,(H,45,46)/t33-,34-,35-,36-,37-,38-,39+,40-,41-,42-,43-/m1/s1
InChIKeyZVXUYTRXZXSQOW-MSJNXZTLSA-N
XLogP6.28
TPSA132.40 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500808.05
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[(2R,3R,4R,5S,6R)-5-[[(2R,4aR,6R,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-4-hydroxy-2-methoxyoxan-3-yl]acetamide with MolForge

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Related Compounds

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2-Acetamido-4,6-o-benzylidene-2-deoxy-D-glucopyranose
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[5-Acetamido-4-acetyloxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] acetate
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CID 2817438
[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-6-prop-2-enoxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 11273307
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Mls002693953
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Gal(b1-6)GlcNGc(a)-O-Bn
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N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-phenylmethoxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]-2-phenylmethoxyacetamide
CID 44429585

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4R,5S,6R)-5-[[(2R,4aR,6R,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-4-hydroxy-2-methoxyoxan-3-yl]acetamide?
The IUPAC name of N-[(2R,3R,4R,5S,6R)-5-[[(2R,4aR,6R,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-4-hydroxy-2-methoxyoxan-3-yl]acetamide (CID 11491306) is N-[(2R,3R,4R,5S,6R)-5-[[(2R,4aR,6R,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-4-hydroxy-2-methoxyoxan-3-yl]acetamide.
What is the SMILES notation for N-[(2R,3R,4R,5S,6R)-5-[[(2R,4aR,6R,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-4-hydroxy-2-methoxyoxan-3-yl]acetamide?
The canonical SMILES for N-[(2R,3R,4R,5S,6R)-5-[[(2R,4aR,6R,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-4-hydroxy-2-methoxyoxan-3-yl]acetamide is CO[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C(C)C)[C@@H](O[C@H]2O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H](O)[C@H]1NC(C)=O.
What is the InChIKey of N-[(2R,3R,4R,5S,6R)-5-[[(2R,4aR,6R,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-4-hydroxy-2-methoxyoxan-3-yl]acetamide?
The InChIKey is ZVXUYTRXZXSQOW-MSJNXZTLSA-N. The full InChI is InChI=1S/C44H61NO11Si/c1-28(2)44(4,5)57(7,8)52-27-34-37(36(47)35(45-29(3)46)42(48-6)53-34)55-43-40(50-25-31-20-14-10-15-21-31)39(49-24-30-18-12-9-13-19-30)38-33(54-43)26-51-41(56-38)32-22-16-11-17-23-32/h9-23,28,33-43,47H,24-27H2,1-8H3,(H,45,46)/t33-,34-,35-,36-,37-,38-,39+,40-,41-,42-,43-/m1/s1.
What are the key properties of N-[(2R,3R,4R,5S,6R)-5-[[(2R,4aR,6R,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-4-hydroxy-2-methoxyoxan-3-yl]acetamide?
N-[(2R,3R,4R,5S,6R)-5-[[(2R,4aR,6R,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-4-hydroxy-2-methoxyoxan-3-yl]acetamide has a molecular weight of 808.05 g/mol, XLogP of 6.28, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4R,5S,6R)-5-[[(2R,4aR,6R,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-4-hydroxy-2-methoxyoxan-3-yl]acetamide is sourced from PubChem (CID 11491306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).