[(4aR,6S,7R,8S,8aS)-6-[(2R,3S,4R,5R,6S)-5-acetamido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-phenylmethoxyoxan-3-yl]oxy-7-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate

C85H89NO17Si — CID 122203841

IUPAC[(4aR,6S,7R,8S,8aS)-6-[(2R,3S,4R,5R,6S)-5-acetamido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-phenylmethoxyoxan-3-yl]oxy-7-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
SMILESCC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](O[C@@H]2O[C@@H]3COC(c4ccccc4)O[C@@H]3[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@@H]1O[C@@H]1O[C@@H](C)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C85H89NO17Si/c1-57-71(90-51-59-33-15-6-16-34-59)75(91-52-60-35-17-7-18-36-60)77(92-53-61-37-19-8-20-38-61)83(96-57)103-74-70(86-58(2)87)82(93-54-62-39-21-9-22-40-62)97-69(56-95-104(85(3,4)5,66-47-29-13-30-48-66)67-49-31-14-32-50-67)72(74)102-84-78(100-80(89)64-43-25-11-26-44-64)76(99-79(88)63-41-23-10-24-42-63)73-68(98-84)55-94-81(101-73)65-45-27-12-28-46-65/h6-50,57,68-78,81-84H,51-56H2,1-5H3,(H,86,87)/t57-,68+,69+,70+,71+,72+,73-,74+,75+,76-,77-,78+,81?,82-,83-,84-/m0/s1
InChIKeySZTJZWAMMIVFSQ-JUANFORDSA-N
MW1424.72 g/mol
LogP12.57
Rot. Bonds27

About [(4aR,6S,7R,8S,8aS)-6-[(2R,3S,4R,5R,6S)-5-acetamido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-phenylmethoxyoxan-3-yl]oxy-7-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate

[(4aR,6S,7R,8S,8aS)-6-[(2R,3S,4R,5R,6S)-5-acetamido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-phenylmethoxyoxan-3-yl]oxy-7-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate (PubChem CID 122203841) has the molecular formula C85H89NO17Si and a molecular weight of 1424.72 g/mol. Its IUPAC name is [(4aR,6S,7R,8S,8aS)-6-[(2R,3S,4R,5R,6S)-5-acetamido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-phenylmethoxyoxan-3-yl]oxy-7-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate.

Molecular Properties

Compound Name[(4aR,6S,7R,8S,8aS)-6-[(2R,3S,4R,5R,6S)-5-acetamido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-phenylmethoxyoxan-3-yl]oxy-7-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
PubChem CID122203841
Molecular FormulaC85H89NO17Si
Molecular Weight1424.72 g/mol
Exact Mass1423.59
IUPAC Name[(4aR,6S,7R,8S,8aS)-6-[(2R,3S,4R,5R,6S)-5-acetamido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-phenylmethoxyoxan-3-yl]oxy-7-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
SMILESCC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](O[C@@H]2O[C@@H]3COC(c4ccccc4)O[C@@H]3[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@@H]1O[C@@H]1O[C@@H](C)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C85H89NO17Si/c1-57-71(90-51-59-33-15-6-16-34-59)75(91-52-60-35-17-7-18-36-60)77(92-53-61-37-19-8-20-38-61)83(96-57)103-74-70(86-58(2)87)82(93-54-62-39-21-9-22-40-62)97-69(56-95-104(85(3,4)5,66-47-29-13-30-48-66)67-49-31-14-32-50-67)72(74)102-84-78(100-80(89)64-43-25-11-26-44-64)76(99-79(88)63-41-23-10-24-42-63)73-68(98-84)55-94-81(101-73)65-45-27-12-28-46-65/h6-50,57,68-78,81-84H,51-56H2,1-5H3,(H,86,87)/t57-,68+,69+,70+,71+,72+,73-,74+,75+,76-,77-,78+,81?,82-,83-,84-/m0/s1
InChIKeySZTJZWAMMIVFSQ-JUANFORDSA-N
XLogP12.57
TPSA192.46 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds27
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001424.72
LogP ≤ 512.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [(4aR,6S,7R,8S,8aS)-6-[(2R,3S,4R,5R,6S)-5-acetamido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-phenylmethoxyoxan-3-yl]oxy-7-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate with MolForge

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Related Compounds

(6S,8S,8aR)-6-methyl-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(2S,4S,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate
CID 90710477
[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2-methyl-5-[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-3-yl] benzoate
CID 21020179
[(3R,4S,5S,6R)-6-[[(6S,7R,8R,8aR)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 126968659
N-[(4aR,6S,7R,8R,8aS)-2-phenyl-6,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 14160808
N-[(2R,4aR,6S,7S,8R,8aS)-2-phenyl-6,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 71776403
[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxy]-2-methyl-5-[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-3-yl] benzoate
CID 21020176
[(2S,3R,4S,5R,6R)-5-[(2S,3S,4S,5R,6R)-5-[[(2R,4aR,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-[(2R,3R,4S,5S,6S)-6-[(2R,3R,4S,5S,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5S,6S)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 71761998
[(4aR,6S,7R,8R,8aR)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 70131398
[(2S,3R,6S)-3-[[(4aS,6R,8aR)-7,8-dibenzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4,5-dibenzoyloxy-6-methyloxan-2-yl]methyl benzoate
CID 89003210
N-[(4aR,6S,7R,8R,8aS)-8-hydroxy-6-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5S,6S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-6-methyl-4-[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxyoxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 24866591
[(6R,8S,8aR)-6-[[(6R,8R,8aS)-7-methyl-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-8-[(2S,4S,5R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2S,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 89402264
[(2R,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4-acetyloxy-5-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-(6-chlorohexoxy)-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl] acetate
CID 71619661

Frequently Asked Questions

What is the IUPAC name of [(4aR,6S,7R,8S,8aS)-6-[(2R,3S,4R,5R,6S)-5-acetamido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-phenylmethoxyoxan-3-yl]oxy-7-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate?
The IUPAC name of [(4aR,6S,7R,8S,8aS)-6-[(2R,3S,4R,5R,6S)-5-acetamido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-phenylmethoxyoxan-3-yl]oxy-7-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate (CID 122203841) is [(4aR,6S,7R,8S,8aS)-6-[(2R,3S,4R,5R,6S)-5-acetamido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-phenylmethoxyoxan-3-yl]oxy-7-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate.
What is the SMILES notation for [(4aR,6S,7R,8S,8aS)-6-[(2R,3S,4R,5R,6S)-5-acetamido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-phenylmethoxyoxan-3-yl]oxy-7-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate?
The canonical SMILES for [(4aR,6S,7R,8S,8aS)-6-[(2R,3S,4R,5R,6S)-5-acetamido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-phenylmethoxyoxan-3-yl]oxy-7-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate is CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](O[C@@H]2O[C@@H]3COC(c4ccccc4)O[C@@H]3[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@@H]1O[C@@H]1O[C@@H](C)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of [(4aR,6S,7R,8S,8aS)-6-[(2R,3S,4R,5R,6S)-5-acetamido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-phenylmethoxyoxan-3-yl]oxy-7-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate?
The InChIKey is SZTJZWAMMIVFSQ-JUANFORDSA-N. The full InChI is InChI=1S/C85H89NO17Si/c1-57-71(90-51-59-33-15-6-16-34-59)75(91-52-60-35-17-7-18-36-60)77(92-53-61-37-19-8-20-38-61)83(96-57)103-74-70(86-58(2)87)82(93-54-62-39-21-9-22-40-62)97-69(56-95-104(85(3,4)5,66-47-29-13-30-48-66)67-49-31-14-32-50-67)72(74)102-84-78(100-80(89)64-43-25-11-26-44-64)76(99-79(88)63-41-23-10-24-42-63)73-68(98-84)55-94-81(101-73)65-45-27-12-28-46-65/h6-50,57,68-78,81-84H,51-56H2,1-5H3,(H,86,87)/t57-,68+,69+,70+,71+,72+,73-,74+,75+,76-,77-,78+,81?,82-,83-,84-/m0/s1.
What are the key properties of [(4aR,6S,7R,8S,8aS)-6-[(2R,3S,4R,5R,6S)-5-acetamido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-phenylmethoxyoxan-3-yl]oxy-7-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate?
[(4aR,6S,7R,8S,8aS)-6-[(2R,3S,4R,5R,6S)-5-acetamido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-phenylmethoxyoxan-3-yl]oxy-7-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate has a molecular weight of 1424.72 g/mol, XLogP of 12.57, 27 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,6S,7R,8S,8aS)-6-[(2R,3S,4R,5R,6S)-5-acetamido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-phenylmethoxyoxan-3-yl]oxy-7-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate is sourced from PubChem (CID 122203841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).