[(2R,3R,4S,5S,6R)-2-[[(2R,4aR,6R,7R,8R,8aS)-7-acetamido-6-(6-azidohexoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,5-diacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] 4-oxopentanoate

C52H68N4O15Si — CID 139261182

IUPAC[(2R,3R,4S,5S,6R)-2-[[(2R,4aR,6R,7R,8R,8aS)-7-acetamido-6-(6-azidohexoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,5-diacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] 4-oxopentanoate
SMILESCC(=O)CCC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](OCCCCCCN=[N+]=[N-])O[C@@H]3CO[C@@H](c4ccccc4)O[C@@H]23)[C@@H]1OC(C)=O
InChIInChI=1S/C52H68N4O15Si/c1-33(57)27-28-42(61)69-47-45(65-35(3)59)41(32-64-72(52(5,6)7,38-23-15-11-16-24-38)39-25-17-12-18-26-39)68-51(48(47)66-36(4)60)71-46-43(55-34(2)58)50(62-30-20-9-8-19-29-54-56-53)67-40-31-63-49(70-44(40)46)37-21-13-10-14-22-37/h10-18,21-26,40-41,43-51H,8-9,19-20,27-32H2,1-7H3,(H,55,58)/t40-,41-,43-,44-,45+,46-,47+,48-,49-,50-,51+/m1/s1
InChIKeyJIRAQZLYFDGWMZ-RXMJRIKZSA-N
MW1017.21 g/mol
LogP6.05
Rot. Bonds23

About [(2R,3R,4S,5S,6R)-2-[[(2R,4aR,6R,7R,8R,8aS)-7-acetamido-6-(6-azidohexoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,5-diacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] 4-oxopentanoate

[(2R,3R,4S,5S,6R)-2-[[(2R,4aR,6R,7R,8R,8aS)-7-acetamido-6-(6-azidohexoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,5-diacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] 4-oxopentanoate (PubChem CID 139261182) has the molecular formula C52H68N4O15Si and a molecular weight of 1017.21 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-2-[[(2R,4aR,6R,7R,8R,8aS)-7-acetamido-6-(6-azidohexoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,5-diacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] 4-oxopentanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6R)-2-[[(2R,4aR,6R,7R,8R,8aS)-7-acetamido-6-(6-azidohexoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,5-diacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] 4-oxopentanoate
PubChem CID139261182
Molecular FormulaC52H68N4O15Si
Molecular Weight1017.21 g/mol
Exact Mass1016.45
IUPAC Name[(2R,3R,4S,5S,6R)-2-[[(2R,4aR,6R,7R,8R,8aS)-7-acetamido-6-(6-azidohexoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,5-diacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] 4-oxopentanoate
SMILESCC(=O)CCC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](OCCCCCCN=[N+]=[N-])O[C@@H]3CO[C@@H](c4ccccc4)O[C@@H]23)[C@@H]1OC(C)=O
InChIInChI=1S/C52H68N4O15Si/c1-33(57)27-28-42(61)69-47-45(65-35(3)59)41(32-64-72(52(5,6)7,38-23-15-11-16-24-38)39-25-17-12-18-26-39)68-51(48(47)66-36(4)60)71-46-43(55-34(2)58)50(62-30-20-9-8-19-29-54-56-53)67-40-31-63-49(70-44(40)46)37-21-13-10-14-22-37/h10-18,21-26,40-41,43-51H,8-9,19-20,27-32H2,1-7H3,(H,55,58)/t40-,41-,43-,44-,45+,46-,47+,48-,49-,50-,51+/m1/s1
InChIKeyJIRAQZLYFDGWMZ-RXMJRIKZSA-N
XLogP6.05
TPSA238.44 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds23
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001017.21
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5S,6R)-2-[[(2R,4aR,6R,7R,8R,8aS)-7-acetamido-6-(6-azidohexoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,5-diacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] 4-oxopentanoate with MolForge

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Launch Full Analysis

Related Compounds

benzyl (4R)-4-[[(2S)-2-[[(2R)-2-[[(2R,4aR,6S,7R,8R,8aS)-7-azido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoate
CID 168278550
benzyl (4R)-4-[[(2S)-2-[[(2R)-2-[[(4aR,6S,7R,8R,8aS)-7-acetamido-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoate
CID 15574460
alpha-D-Glucopyranose, 2-(acetylamino)-2-deoxy-6-O-(triphenylmethyl)-, 1,3,4-triacetate
CID 2817438
benzyl (4R)-4-[[(2S)-2-[[(2R)-2-[[(2R,4aR,6S,7R,8R,8aS)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoate
CID 172469941
[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-6-prop-2-enoxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 11273307
(2S,3S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-methyl-N-[(2S,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]pentanamide
CID 118730447
(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-4-methyl-N-[(2S,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]pentanamide
CID 118730452
[(2R,3S,4S,5R)-5-acetamido-3-acetoxy-6-hydroxy-4-[(2S,3R,4R,5S,6S)-3,4,5-tribenzyloxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methyl acetate
CID 511036
t-Butyl 4-(4-oxo-4-(((3r,4r,5s,6r)-2,4,5-tris(benzyloxy)-6-((benzyloxy)methyl)tetrahydro-2h-pyran-3-yl)amino)butanoyl)piperazine-1-carboxylate
CID 166176905
[5-Acetamido-4-acetyloxy-6-prop-2-enoxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 45481165
[(3R,4S,6R)-6-[(2S,4S,5S)-2-[(3S,4R,6R)-5-acetamido-4-methyl-2-(phenylmethoxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-3-acetyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4-methyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 130289480
[(3R,4R,6R)-6-[(2S,4S,5S)-2-[(3S,4R,6R)-5-acetamido-4-methyl-2-(phenylmethoxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-3-acetyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3-acetyloxy-5-azido-4-methyloxan-2-yl]methyl acetate
CID 130289976

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6R)-2-[[(2R,4aR,6R,7R,8R,8aS)-7-acetamido-6-(6-azidohexoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,5-diacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] 4-oxopentanoate?
The IUPAC name of [(2R,3R,4S,5S,6R)-2-[[(2R,4aR,6R,7R,8R,8aS)-7-acetamido-6-(6-azidohexoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,5-diacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] 4-oxopentanoate (CID 139261182) is [(2R,3R,4S,5S,6R)-2-[[(2R,4aR,6R,7R,8R,8aS)-7-acetamido-6-(6-azidohexoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,5-diacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] 4-oxopentanoate.
What is the SMILES notation for [(2R,3R,4S,5S,6R)-2-[[(2R,4aR,6R,7R,8R,8aS)-7-acetamido-6-(6-azidohexoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,5-diacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] 4-oxopentanoate?
The canonical SMILES for [(2R,3R,4S,5S,6R)-2-[[(2R,4aR,6R,7R,8R,8aS)-7-acetamido-6-(6-azidohexoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,5-diacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] 4-oxopentanoate is CC(=O)CCC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](OCCCCCCN=[N+]=[N-])O[C@@H]3CO[C@@H](c4ccccc4)O[C@@H]23)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5S,6R)-2-[[(2R,4aR,6R,7R,8R,8aS)-7-acetamido-6-(6-azidohexoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,5-diacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] 4-oxopentanoate?
The InChIKey is JIRAQZLYFDGWMZ-RXMJRIKZSA-N. The full InChI is InChI=1S/C52H68N4O15Si/c1-33(57)27-28-42(61)69-47-45(65-35(3)59)41(32-64-72(52(5,6)7,38-23-15-11-16-24-38)39-25-17-12-18-26-39)68-51(48(47)66-36(4)60)71-46-43(55-34(2)58)50(62-30-20-9-8-19-29-54-56-53)67-40-31-63-49(70-44(40)46)37-21-13-10-14-22-37/h10-18,21-26,40-41,43-51H,8-9,19-20,27-32H2,1-7H3,(H,55,58)/t40-,41-,43-,44-,45+,46-,47+,48-,49-,50-,51+/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6R)-2-[[(2R,4aR,6R,7R,8R,8aS)-7-acetamido-6-(6-azidohexoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,5-diacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] 4-oxopentanoate?
[(2R,3R,4S,5S,6R)-2-[[(2R,4aR,6R,7R,8R,8aS)-7-acetamido-6-(6-azidohexoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,5-diacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] 4-oxopentanoate has a molecular weight of 1017.21 g/mol, XLogP of 6.05, 23 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6R)-2-[[(2R,4aR,6R,7R,8R,8aS)-7-acetamido-6-(6-azidohexoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,5-diacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] 4-oxopentanoate is sourced from PubChem (CID 139261182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).