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

C53H66Cl3NO17Si — CID 139261190

IUPACmethyl 6-[[(2R,4aR,6R,7R,8R,8aS)-8-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-oxopentanoyloxy)oxan-2-yl]oxy-2-phenyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexanoate
SMILESCOC(=O)CCCCCO[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](O[C@@H]2O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H](OC(C)=O)[C@H](OC(=O)CCC(C)=O)[C@H]2OC(C)=O)[C@H]1NC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C53H66Cl3NO17Si/c1-32(58)27-28-41(62)72-46-44(68-33(2)59)39(31-67-75(52(4,5)6,36-22-14-9-15-23-36)37-24-16-10-17-25-37)71-50(47(46)69-34(3)60)74-45-42(57-51(63)53(54,55)56)49(65-29-19-11-18-26-40(61)64-7)70-38-30-66-48(73-43(38)45)35-20-12-8-13-21-35/h8-10,12-17,20-25,38-39,42-50H,11,18-19,26-31H2,1-7H3,(H,57,63)/t38-,39-,42-,43-,44+,45-,46+,47-,48-,49-,50+/m1/s1
InChIKeyATYHUHKNGCBXIE-UZEYOBQCSA-N
MW1123.55 g/mol
LogP6.26
Rot. Bonds22

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

methyl 6-[[(2R,4aR,6R,7R,8R,8aS)-8-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-oxopentanoyloxy)oxan-2-yl]oxy-2-phenyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexanoate (PubChem CID 139261190) has the molecular formula C53H66Cl3NO17Si and a molecular weight of 1123.55 g/mol. Its IUPAC name is methyl 6-[[(2R,4aR,6R,7R,8R,8aS)-8-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-oxopentanoyloxy)oxan-2-yl]oxy-2-phenyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[(2R,4aR,6R,7R,8R,8aS)-8-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-oxopentanoyloxy)oxan-2-yl]oxy-2-phenyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexanoate
PubChem CID139261190
Molecular FormulaC53H66Cl3NO17Si
Molecular Weight1123.55 g/mol
Exact Mass1121.32
IUPAC Namemethyl 6-[[(2R,4aR,6R,7R,8R,8aS)-8-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-oxopentanoyloxy)oxan-2-yl]oxy-2-phenyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexanoate
SMILESCOC(=O)CCCCCO[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](O[C@@H]2O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H](OC(C)=O)[C@H](OC(=O)CCC(C)=O)[C@H]2OC(C)=O)[C@H]1NC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C53H66Cl3NO17Si/c1-32(58)27-28-41(62)72-46-44(68-33(2)59)39(31-67-75(52(4,5)6,36-22-14-9-15-23-36)37-24-16-10-17-25-37)71-50(47(46)69-34(3)60)74-45-42(57-51(63)53(54,55)56)49(65-29-19-11-18-26-40(61)64-7)70-38-30-66-48(73-43(38)45)35-20-12-8-13-21-35/h8-10,12-17,20-25,38-39,42-50H,11,18-19,26-31H2,1-7H3,(H,57,63)/t38-,39-,42-,43-,44+,45-,46+,47-,48-,49-,50+/m1/s1
InChIKeyATYHUHKNGCBXIE-UZEYOBQCSA-N
XLogP6.26
TPSA215.98 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001123.55
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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

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Related Compounds

[(2R,3R,4S,5R,6R)-6-[[(4aR,6R,7R,8S,8aS)-6-(4-methoxyphenoxy)-2-phenyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-diacetyloxy-3-(2-chloroacetyl)oxyoxan-2-yl]methyl 4-oxopentanoate
CID 25262021
methyl 6-[[(2R,4aR,6R,7R,8R,8aS)-8-hydroxy-2-phenyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexanoate
CID 139261188
methyl 9-[[(4aR,6R,7R,8R,8aS)-8-[[(4aR,6R,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-7-acetamido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate
CID 67705151
methyl 6-[(2R,3R,4S,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-oxopentanoyloxy)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexanoate
CID 100921992
[(3S,4S,6R)-6-[[(6S,8R,8aR)-7-acetamido-6-(5-acetylsulfanylpentoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate;[(3S,4S,6R)-6-[[(6S,8R,8aR)-7-acetamido-6-pent-4-enoxy-2-phenyl-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 162254169
[(2R,3S,4S,5R,6R)-6-[[(2S,4aR,6S,7R,8R,8aR)-7-acetamido-6-(2-azidoethoxy)-2-phenyl-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 11513215
[(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
methyl 9-[[(4aR,6S,7R,8S,8aR)-8-methoxy-7-[(2R,3R,4S,5R,6R)-6-(methoxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate
CID 54180360
[(2R,3R,4S,5R,6R)-6-[[(4aR,6R,7R,8S,8aR)-7,8-diacetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 102182601
[(4aR,6R,7R,8S,8aS)-8-(2-chloroacetyl)oxy-6-(9-methoxy-9-oxononoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 22813380
actinium;methyl 9-[[(6R,8aR)-2-phenyl-7-(prop-2-enoxycarbonylamino)-8-[(2R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate
CID 59928158
[(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

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(2R,4aR,6R,7R,8R,8aS)-8-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-oxopentanoyloxy)oxan-2-yl]oxy-2-phenyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexanoate?
The IUPAC name of methyl 6-[[(2R,4aR,6R,7R,8R,8aS)-8-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-oxopentanoyloxy)oxan-2-yl]oxy-2-phenyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexanoate (CID 139261190) is methyl 6-[[(2R,4aR,6R,7R,8R,8aS)-8-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-oxopentanoyloxy)oxan-2-yl]oxy-2-phenyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexanoate.
What is the SMILES notation for methyl 6-[[(2R,4aR,6R,7R,8R,8aS)-8-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-oxopentanoyloxy)oxan-2-yl]oxy-2-phenyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexanoate?
The canonical SMILES for methyl 6-[[(2R,4aR,6R,7R,8R,8aS)-8-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-oxopentanoyloxy)oxan-2-yl]oxy-2-phenyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexanoate is COC(=O)CCCCCO[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](O[C@@H]2O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H](OC(C)=O)[C@H](OC(=O)CCC(C)=O)[C@H]2OC(C)=O)[C@H]1NC(=O)C(Cl)(Cl)Cl.
What is the InChIKey of methyl 6-[[(2R,4aR,6R,7R,8R,8aS)-8-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-oxopentanoyloxy)oxan-2-yl]oxy-2-phenyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexanoate?
The InChIKey is ATYHUHKNGCBXIE-UZEYOBQCSA-N. The full InChI is InChI=1S/C53H66Cl3NO17Si/c1-32(58)27-28-41(62)72-46-44(68-33(2)59)39(31-67-75(52(4,5)6,36-22-14-9-15-23-36)37-24-16-10-17-25-37)71-50(47(46)69-34(3)60)74-45-42(57-51(63)53(54,55)56)49(65-29-19-11-18-26-40(61)64-7)70-38-30-66-48(73-43(38)45)35-20-12-8-13-21-35/h8-10,12-17,20-25,38-39,42-50H,11,18-19,26-31H2,1-7H3,(H,57,63)/t38-,39-,42-,43-,44+,45-,46+,47-,48-,49-,50+/m1/s1.
What are the key properties of methyl 6-[[(2R,4aR,6R,7R,8R,8aS)-8-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-oxopentanoyloxy)oxan-2-yl]oxy-2-phenyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexanoate?
methyl 6-[[(2R,4aR,6R,7R,8R,8aS)-8-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-oxopentanoyloxy)oxan-2-yl]oxy-2-phenyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexanoate has a molecular weight of 1123.55 g/mol, XLogP of 6.26, 22 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[(2R,4aR,6R,7R,8R,8aS)-8-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-oxopentanoyloxy)oxan-2-yl]oxy-2-phenyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexanoate is sourced from PubChem (CID 139261190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).