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]-6-methoxy-2-(2-methoxy-2-oxoethyl)oxane-3-carboxylate

C48H84O13Si2 — CID 10653386

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]-6-methoxy-2-(2-methoxy-2-oxoethyl)oxane-3-carboxylate
SMILESCOC(=O)C[C@@H]1O[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](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)OC
InChIInChI=1S/C48H84O13Si2/c1-44(2,3)62(14,15)60-37(24-23-34-27-35(56-46(7,8)55-34)25-26-54-32-33-21-19-18-20-22-33)38-28-36(57-47(9,10)58-38)30-48(53-13)31-40(61-63(16,17)45(4,5)6)42(43(50)52-12)39(59-48)29-41(49)51-11/h18-22,34-40,42H,23-32H2,1-17H3/t34-,35+,36+,37-,38-,39+,40+,42+,48-/m1/s1
InChIKeyWBRJEMGQTOSNCS-JUPXOHHPSA-N
MW925.36 g/mol
LogP9.85
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]-6-methoxy-2-(2-methoxy-2-oxoethyl)oxane-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]-6-methoxy-2-(2-methoxy-2-oxoethyl)oxane-3-carboxylate (PubChem CID 10653386) has the molecular formula C48H84O13Si2 and a molecular weight of 925.36 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]-6-methoxy-2-(2-methoxy-2-oxoethyl)oxane-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]-6-methoxy-2-(2-methoxy-2-oxoethyl)oxane-3-carboxylate
PubChem CID10653386
Molecular FormulaC48H84O13Si2
Molecular Weight925.36 g/mol
Exact Mass924.55
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]-6-methoxy-2-(2-methoxy-2-oxoethyl)oxane-3-carboxylate
SMILESCOC(=O)C[C@@H]1O[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](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)OC
InChIInChI=1S/C48H84O13Si2/c1-44(2,3)62(14,15)60-37(24-23-34-27-35(56-46(7,8)55-34)25-26-54-32-33-21-19-18-20-22-33)38-28-36(57-47(9,10)58-38)30-48(53-13)31-40(61-63(16,17)45(4,5)6)42(43(50)52-12)39(59-48)29-41(49)51-11/h18-22,34-40,42H,23-32H2,1-17H3/t34-,35+,36+,37-,38-,39+,40+,42+,48-/m1/s1
InChIKeyWBRJEMGQTOSNCS-JUPXOHHPSA-N
XLogP9.85
TPSA135.67 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500925.36
LogP ≤ 59.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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]-6-methoxy-2-(2-methoxy-2-oxoethyl)oxane-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

N-[2-[(4R,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]ethylidene]hydroxylamine
CID 134970408
[(2S,3S,4R,5S,6E,8E,10E,12E,14E,16E)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-18-oxooctadeca-6,8,10,12,14,16-hexaen-2-yl] 2-[(4R,6R)-6-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-6-[[(2R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(3-dimethoxyphosphoryl-2-oxopropyl)-2-methoxyoxan-2-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 135049711
2-[(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]ethyl acetate
CID 71481945
3-[(2R,3R,4R,4aS,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-4a-methyl-3-phenylmethoxy-2-(2-phenylmethoxyethyl)-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]propanal
CID 101401710
(Z,8R)-8-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]non-2-ene-1,4-diol
CID 11226216
[(2R,3S)-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybutyl]-2-methyloxiran-2-yl]methanol
CID 11825080
methyl 2-[(4R,6R)-2,2-dimethyl-6-(2-phenylethyl)-1,3-dioxan-4-yl]acetate
CID 10541678
3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propane-1,2-diol
CID 10496214
(6R)-6-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxypentan-2-yl]-2,2-dimethyl-1,3-dioxane-4-carbonitrile
CID 11155091
(1R)-1-[(4R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[(4R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]propan-1-ol
CID 11735255
(4S,6S)-4-[[(4R,6S)-6-[[(2S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-phenylmethoxyethyl)oxan-2-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxane-4-carbonitrile
CID 10818120
methyl (2S,4S,5S,6R)-5-acetamido-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(5-phenylmethoxypentoxy)methyl]-2-methoxyoxane-2-carboxylate
CID 11377348

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]-6-methoxy-2-(2-methoxy-2-oxoethyl)oxane-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]-6-methoxy-2-(2-methoxy-2-oxoethyl)oxane-3-carboxylate (CID 10653386) 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]-6-methoxy-2-(2-methoxy-2-oxoethyl)oxane-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]-6-methoxy-2-(2-methoxy-2-oxoethyl)oxane-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]-6-methoxy-2-(2-methoxy-2-oxoethyl)oxane-3-carboxylate is COC(=O)C[C@@H]1O[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](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)OC.
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]-6-methoxy-2-(2-methoxy-2-oxoethyl)oxane-3-carboxylate?
The InChIKey is WBRJEMGQTOSNCS-JUPXOHHPSA-N. The full InChI is InChI=1S/C48H84O13Si2/c1-44(2,3)62(14,15)60-37(24-23-34-27-35(56-46(7,8)55-34)25-26-54-32-33-21-19-18-20-22-33)38-28-36(57-47(9,10)58-38)30-48(53-13)31-40(61-63(16,17)45(4,5)6)42(43(50)52-12)39(59-48)29-41(49)51-11/h18-22,34-40,42H,23-32H2,1-17H3/t34-,35+,36+,37-,38-,39+,40+,42+,48-/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]-6-methoxy-2-(2-methoxy-2-oxoethyl)oxane-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]-6-methoxy-2-(2-methoxy-2-oxoethyl)oxane-3-carboxylate has a molecular weight of 925.36 g/mol, XLogP of 9.85, 19 rotatable bonds, 0 hydrogen bond donors, and 13 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]-6-methoxy-2-(2-methoxy-2-oxoethyl)oxane-3-carboxylate is sourced from PubChem (CID 10653386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).