[(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

C61H80O9Si2 — CID 139249880

IUPAC[(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
SMILESCOc1ccc(COC[C@H]2C/C(=C\CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@@H](C[C@]3(OC)O[C@H](CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C[C@H](OC(C)=O)C3(C)C)O2)cc1
InChIInChI=1S/C61H80O9Si2/c1-46(62)68-57-42-50(37-39-67-72(59(5,6)7,55-28-20-14-21-29-55)56-30-22-15-23-31-56)70-61(64-11,60(57,8)9)43-51-40-48(41-52(69-51)45-65-44-47-32-34-49(63-10)35-33-47)36-38-66-71(58(2,3)4,53-24-16-12-17-25-53)54-26-18-13-19-27-54/h12-36,50-52,57H,37-45H2,1-11H3/b48-36-/t50-,51+,52-,57+,61+/m1/s1
InChIKeyQAZIUSBYWMPGMH-GDVQQKHKSA-N
MW1013.47 g/mol
LogP10.71
Rot. Bonds20

About [(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

[(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 (PubChem CID 139249880) has the molecular formula C61H80O9Si2 and a molecular weight of 1013.47 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID139249880
Molecular FormulaC61H80O9Si2
Molecular Weight1013.47 g/mol
Exact Mass1012.53
IUPAC Name[(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
SMILESCOc1ccc(COC[C@H]2C/C(=C\CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@@H](C[C@]3(OC)O[C@H](CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C[C@H](OC(C)=O)C3(C)C)O2)cc1
InChIInChI=1S/C61H80O9Si2/c1-46(62)68-57-42-50(37-39-67-72(59(5,6)7,55-28-20-14-21-29-55)56-30-22-15-23-31-56)70-61(64-11,60(57,8)9)43-51-40-48(41-52(69-51)45-65-44-47-32-34-49(63-10)35-33-47)36-38-66-71(58(2,3)4,53-24-16-12-17-25-53)54-26-18-13-19-27-54/h12-36,50-52,57H,37-45H2,1-11H3/b48-36-/t50-,51+,52-,57+,61+/m1/s1
InChIKeyQAZIUSBYWMPGMH-GDVQQKHKSA-N
XLogP10.71
TPSA90.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001013.47
LogP ≤ 510.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

2,3-Dihydro-2-methoxy-2,3,5,6-tetrakis(4-methoxyphenyl)-1,4-dioxin
CID 622983
tert-butyl-[(2Z)-2-[(2S,6R)-2-[[2-[2-[(4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]propan-2-yl]-1,3-dithian-2-yl]methyl]-6-[(4-methoxyphenyl)methoxymethyl]oxan-4-ylidene]ethoxy]-diphenylsilane
CID 11974080
[(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
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
tert-butyl-[(2E)-2-[(2R,6S)-2-[(4-methoxyphenyl)methoxymethyl]-6-(trityloxymethyl)oxan-4-ylidene]ethoxy]-diphenylsilane
CID 139249881
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
tert-butyl-[(E)-4-[(2S)-2-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3,4-dihydro-2H-pyran-6-yl]-4-methylpent-2-enoxy]-dimethylsilane
CID 51356796
[(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
(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
(2S,6S)-6-((2R,3R)-3-(benzyloxymethoxy)-2-(tert-butyldimethyl silyloxy)butyl)-2-((E)-4-((2R,6S)-6-(((2S,4S,6R)-4-(tert-butyldimethyl silyloxy)-6-((S)-4-(tert-butyldiphenylsilyloxy)-2-(4-methoxybenzyloxyl)butyl)tetrahydro-2H-pyran-2-yl)methyl)-4-methylenetetra hydro-2H-pyran-2-yl)-2-methylbut-3-en-2-yl)-2-methoxydihydro-2H-pyran-3(4H)-one
CID 131733245

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1ccc(COC[C@H]2C/C(=C\CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@@H](C[C@]3(OC)O[C@H](CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C[C@H](OC(C)=O)C3(C)C)O2)cc1.
What is the InChIKey of [(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?
The InChIKey is QAZIUSBYWMPGMH-GDVQQKHKSA-N. The full InChI is InChI=1S/C61H80O9Si2/c1-46(62)68-57-42-50(37-39-67-72(59(5,6)7,55-28-20-14-21-29-55)56-30-22-15-23-31-56)70-61(64-11,60(57,8)9)43-51-40-48(41-52(69-51)45-65-44-47-32-34-49(63-10)35-33-47)36-38-66-71(58(2,3)4,53-24-16-12-17-25-53)54-26-18-13-19-27-54/h12-36,50-52,57H,37-45H2,1-11H3/b48-36-/t50-,51+,52-,57+,61+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1013.47 g/mol, XLogP of 10.71, 20 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 139249880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).