3-[(4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-1-[(2S,4Z,6R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-[(4-methoxyphenyl)methoxymethyl]oxan-2-yl]-3-methylbutan-2-one

C61H80O8Si2 — CID 139249879

IUPAC3-[(4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-1-[(2S,4Z,6R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-[(4-methoxyphenyl)methoxymethyl]oxan-2-yl]-3-methylbutan-2-one
SMILESCOc1ccc(COC[C@H]2C/C(=C\CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@@H](CC(=O)C(C)(C)[C@@H]3C[C@@H](CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)OC(C)(C)O3)O2)cc1
InChIInChI=1S/C61H80O8Si2/c1-58(2,3)70(52-24-16-12-17-25-52,53-26-18-13-19-27-53)65-38-36-47-40-50(67-51(41-47)45-64-44-46-32-34-48(63-11)35-33-46)42-56(62)60(7,8)57-43-49(68-61(9,10)69-57)37-39-66-71(59(4,5)6,54-28-20-14-21-29-54)55-30-22-15-23-31-55/h12-36,49-51,57H,37-45H2,1-11H3/b47-36-/t49-,50+,51-,57+/m1/s1
InChIKeyYVCJMPZIMMBYKS-YOHJKZNGSA-N
MW997.48 g/mol
LogP11.12
Rot. Bonds20

About 3-[(4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-1-[(2S,4Z,6R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-[(4-methoxyphenyl)methoxymethyl]oxan-2-yl]-3-methylbutan-2-one

3-[(4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-1-[(2S,4Z,6R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-[(4-methoxyphenyl)methoxymethyl]oxan-2-yl]-3-methylbutan-2-one (PubChem CID 139249879) has the molecular formula C61H80O8Si2 and a molecular weight of 997.48 g/mol. Its IUPAC name is 3-[(4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-1-[(2S,4Z,6R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-[(4-methoxyphenyl)methoxymethyl]oxan-2-yl]-3-methylbutan-2-one.

Molecular Properties

Compound Name3-[(4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-1-[(2S,4Z,6R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-[(4-methoxyphenyl)methoxymethyl]oxan-2-yl]-3-methylbutan-2-one
PubChem CID139249879
Molecular FormulaC61H80O8Si2
Molecular Weight997.48 g/mol
Exact Mass996.54
IUPAC Name3-[(4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-1-[(2S,4Z,6R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-[(4-methoxyphenyl)methoxymethyl]oxan-2-yl]-3-methylbutan-2-one
SMILESCOc1ccc(COC[C@H]2C/C(=C\CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@@H](CC(=O)C(C)(C)[C@@H]3C[C@@H](CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)OC(C)(C)O3)O2)cc1
InChIInChI=1S/C61H80O8Si2/c1-58(2,3)70(52-24-16-12-17-25-52,53-26-18-13-19-27-53)65-38-36-47-40-50(67-51(41-47)45-64-44-46-32-34-48(63-11)35-33-46)42-56(62)60(7,8)57-43-49(68-61(9,10)69-57)37-39-66-71(59(4,5)6,54-28-20-14-21-29-54)55-30-22-15-23-31-55/h12-36,49-51,57H,37-45H2,1-11H3/b47-36-/t49-,50+,51-,57+/m1/s1
InChIKeyYVCJMPZIMMBYKS-YOHJKZNGSA-N
XLogP11.12
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500997.48
LogP ≤ 511.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[(4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-1-[(2S,4Z,6R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-[(4-methoxyphenyl)methoxymethyl]oxan-2-yl]-3-methylbutan-2-one with MolForge

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Related Compounds

[(2R,6S)-6-[(2S,5S,6S)-5,6-bis(4-methoxyphenyl)-3-methylidene-1,4-dioxan-2-yl]-6-(methoxymethoxy)hexan-2-yl]oxy-tert-butyl-diphenylsilane
CID 15940738
(3S,5S,6S)-3-[(1S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-1-(methoxymethoxy)hexyl]-5,6-bis(4-methoxyphenyl)-1,4-dioxan-2-one
CID 134886617
[(2S,4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-[[(2S,4Z,6R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-[(4-methoxyphenyl)methoxymethyl]oxan-2-yl]methyl]-2-methoxy-3,3-dimethyloxan-4-yl] acetate
CID 139249880
tert-butyl-[2-[(2S,6R)-6-[(E)-3-[(2S)-2-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3,4-dihydro-2H-pyran-6-yl]-3-methylbut-1-enyl]-4-methylideneoxan-2-yl]ethoxy]-diphenylsilane
CID 11251484
[(2S,3S,4E,6S)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-5-[(4-methoxyphenyl)methoxy]-2-methylpent-3-en-2-yl]-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]oxan-3-yl] octanoate
CID 11320406
[(2S,3S,4E,6S)-2-[(E)-4-[(2R,6S)-6-[[(2S,4S,6S)-4-acetyloxy-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-methoxy-3,3-dimethyloxan-2-yl]methyl]-4-methylideneoxan-2-yl]-2-methylbut-3-en-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]oxan-3-yl] (2E,4E)-octa-2,4-dienoate
CID 87214106
(3R)-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(2S,6R)-6-[(E)-3-[(2S,3S,4E,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-3-octanoyloxyoxan-2-yl]-3-methylbut-1-enyl]-4-methylideneoxan-2-yl]methyl]oxan-2-yl]-3-[(4-methoxyphenyl)methoxy]butanoic acid
CID 87214232
methyl (2E)-2-[(2S,6S)-2-[(E)-4-[(2R,6S)-6-[[(2S,4S,6S)-4-acetyloxy-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-methoxy-3,3-dimethyloxan-2-yl]methyl]-4-methylideneoxan-2-yl]-2-methylbut-3-en-2-yl]-2-methoxy-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3-oxooxan-4-ylidene]acetate
CID 87214247
[(2S,4S,6S)-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-methoxy-2-[[(2S,6R)-6-[(E)-3-[(2S)-2-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3,4-dihydro-2H-pyran-6-yl]-3-methylbut-1-enyl]-4-methylideneoxan-2-yl]methyl]-3,3-dimethyloxan-4-yl] acetate
CID 87214323
(1R,3S,7R,8E,11S,15S,17R,21R,23S)-11-methoxy-21-[(4-methoxyphenyl)methoxy]-10,10-dimethyl-5,25-dimethylidene-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-ene-12,19-dione
CID 118281038
ethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,6S)-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]butyl]-4-methylideneoxan-2-yl]butanoate
CID 123288629
(2S,6S)-6-((2R,3R)-3-(benzyloxymethoxy)-2-(tert-butyldimethylsilyloxy)butyl)-2-((E)-4-((2R,6S)-6-(((2R,6S)-6-((S)-4-(tert-butyldiphenylsilyloxy)-2-(4-methoxybenzyloxyl)butyl)-4-methylene-tetrahydro-2H-pyran-2-yl)methyl)-4-methylene-tetrahydro-2H-pyran-2-yl)-2-methylbut-3-en-2-yl)-2-methoxy-dihydro-2H-pyran-3(4H)-one
CID 131733237

Frequently Asked Questions

What is the IUPAC name of 3-[(4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-1-[(2S,4Z,6R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-[(4-methoxyphenyl)methoxymethyl]oxan-2-yl]-3-methylbutan-2-one?
The IUPAC name of 3-[(4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-1-[(2S,4Z,6R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-[(4-methoxyphenyl)methoxymethyl]oxan-2-yl]-3-methylbutan-2-one (CID 139249879) is 3-[(4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-1-[(2S,4Z,6R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-[(4-methoxyphenyl)methoxymethyl]oxan-2-yl]-3-methylbutan-2-one.
What is the SMILES notation for 3-[(4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-1-[(2S,4Z,6R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-[(4-methoxyphenyl)methoxymethyl]oxan-2-yl]-3-methylbutan-2-one?
The canonical SMILES for 3-[(4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-1-[(2S,4Z,6R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-[(4-methoxyphenyl)methoxymethyl]oxan-2-yl]-3-methylbutan-2-one is COc1ccc(COC[C@H]2C/C(=C\CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@@H](CC(=O)C(C)(C)[C@@H]3C[C@@H](CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)OC(C)(C)O3)O2)cc1.
What is the InChIKey of 3-[(4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-1-[(2S,4Z,6R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-[(4-methoxyphenyl)methoxymethyl]oxan-2-yl]-3-methylbutan-2-one?
The InChIKey is YVCJMPZIMMBYKS-YOHJKZNGSA-N. The full InChI is InChI=1S/C61H80O8Si2/c1-58(2,3)70(52-24-16-12-17-25-52,53-26-18-13-19-27-53)65-38-36-47-40-50(67-51(41-47)45-64-44-46-32-34-48(63-11)35-33-46)42-56(62)60(7,8)57-43-49(68-61(9,10)69-57)37-39-66-71(59(4,5)6,54-28-20-14-21-29-54)55-30-22-15-23-31-55/h12-36,49-51,57H,37-45H2,1-11H3/b47-36-/t49-,50+,51-,57+/m1/s1.
What are the key properties of 3-[(4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-1-[(2S,4Z,6R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-[(4-methoxyphenyl)methoxymethyl]oxan-2-yl]-3-methylbutan-2-one?
3-[(4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-1-[(2S,4Z,6R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-[(4-methoxyphenyl)methoxymethyl]oxan-2-yl]-3-methylbutan-2-one has a molecular weight of 997.48 g/mol, XLogP of 11.12, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-1-[(2S,4Z,6R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-[(4-methoxyphenyl)methoxymethyl]oxan-2-yl]-3-methylbutan-2-one is sourced from PubChem (CID 139249879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).