methyl (2S,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(4S,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2-(2-hydroxyethyl)-6-methoxyoxane-3-carboxylate

C47H84O12Si2 — CID 10629552

IUPACmethyl (2S,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(4S,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2-(2-hydroxyethyl)-6-methoxyoxane-3-carboxylate
SMILESCOC(=O)[C@H]1[C@H](CCO)O[C@@](C[C@@H]2C[C@H]([C@@H](CC[C@@H]3C[C@H](CCOCc4ccccc4)OC(C)(C)O3)O[Si](C)(C)C(C)(C)C)OC(C)(C)O2)(OC)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C47H84O12Si2/c1-43(2,3)60(13,14)58-37(23-22-34-28-35(54-45(7,8)53-34)25-27-52-32-33-20-18-17-19-21-33)39-29-36(55-46(9,10)56-39)30-47(51-12)31-40(59-61(15,16)44(4,5)6)41(42(49)50-11)38(57-47)24-26-48/h17-21,34-41,48H,22-32H2,1-16H3/t34-,35+,36+,37-,38+,39-,40+,41+,47-/m1/s1
InChIKeyJQHJGHNPZIWQEH-BCZWZZNHSA-N
MW897.35 g/mol
LogP9.67
Rot. Bonds19

About methyl (2S,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(4S,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2-(2-hydroxyethyl)-6-methoxyoxane-3-carboxylate

methyl (2S,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(4S,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2-(2-hydroxyethyl)-6-methoxyoxane-3-carboxylate (PubChem CID 10629552) has the molecular formula C47H84O12Si2 and a molecular weight of 897.35 g/mol. Its IUPAC name is methyl (2S,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(4S,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2-(2-hydroxyethyl)-6-methoxyoxane-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(4S,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2-(2-hydroxyethyl)-6-methoxyoxane-3-carboxylate
PubChem CID10629552
Molecular FormulaC47H84O12Si2
Molecular Weight897.35 g/mol
Exact Mass896.55
IUPAC Namemethyl (2S,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(4S,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2-(2-hydroxyethyl)-6-methoxyoxane-3-carboxylate
SMILESCOC(=O)[C@H]1[C@H](CCO)O[C@@](C[C@@H]2C[C@H]([C@@H](CC[C@@H]3C[C@H](CCOCc4ccccc4)OC(C)(C)O3)O[Si](C)(C)C(C)(C)C)OC(C)(C)O2)(OC)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C47H84O12Si2/c1-43(2,3)60(13,14)58-37(23-22-34-28-35(54-45(7,8)53-34)25-27-52-32-33-20-18-17-19-21-33)39-29-36(55-46(9,10)56-39)30-47(51-12)31-40(59-61(15,16)44(4,5)6)41(42(49)50-11)38(57-47)24-26-48/h17-21,34-41,48H,22-32H2,1-16H3/t34-,35+,36+,37-,38+,39-,40+,41+,47-/m1/s1
InChIKeyJQHJGHNPZIWQEH-BCZWZZNHSA-N
XLogP9.67
TPSA129.60 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500897.35
LogP ≤ 59.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl (2S,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(4S,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2-(2-hydroxyethyl)-6-methoxyoxane-3-carboxylate with MolForge

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Related Compounds

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sodium (2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5S,7R,9S,10S,12R,15R)-15-benzoyloxy-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoate
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CID 155531651
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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(4S,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2-(2-hydroxyethyl)-6-methoxyoxane-3-carboxylate?
The IUPAC name of methyl (2S,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(4S,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2-(2-hydroxyethyl)-6-methoxyoxane-3-carboxylate (CID 10629552) is methyl (2S,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(4S,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2-(2-hydroxyethyl)-6-methoxyoxane-3-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(4S,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2-(2-hydroxyethyl)-6-methoxyoxane-3-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(4S,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2-(2-hydroxyethyl)-6-methoxyoxane-3-carboxylate is COC(=O)[C@H]1[C@H](CCO)O[C@@](C[C@@H]2C[C@H]([C@@H](CC[C@@H]3C[C@H](CCOCc4ccccc4)OC(C)(C)O3)O[Si](C)(C)C(C)(C)C)OC(C)(C)O2)(OC)C[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (2S,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(4S,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2-(2-hydroxyethyl)-6-methoxyoxane-3-carboxylate?
The InChIKey is JQHJGHNPZIWQEH-BCZWZZNHSA-N. The full InChI is InChI=1S/C47H84O12Si2/c1-43(2,3)60(13,14)58-37(23-22-34-28-35(54-45(7,8)53-34)25-27-52-32-33-20-18-17-19-21-33)39-29-36(55-46(9,10)56-39)30-47(51-12)31-40(59-61(15,16)44(4,5)6)41(42(49)50-11)38(57-47)24-26-48/h17-21,34-41,48H,22-32H2,1-16H3/t34-,35+,36+,37-,38+,39-,40+,41+,47-/m1/s1.
What are the key properties of methyl (2S,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(4S,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2-(2-hydroxyethyl)-6-methoxyoxane-3-carboxylate?
methyl (2S,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(4S,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2-(2-hydroxyethyl)-6-methoxyoxane-3-carboxylate has a molecular weight of 897.35 g/mol, XLogP of 9.67, 19 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(4S,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2-(2-hydroxyethyl)-6-methoxyoxane-3-carboxylate is sourced from PubChem (CID 10629552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).