(2S)-2-[(2R,4R,6S)-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyacetaldehyde

C35H66O7Si3 — CID 139249855

IUPAC(2S)-2-[(2R,4R,6S)-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyacetaldehyde
SMILESCOc1ccc([C@@H]2O[C@H](C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)C[C@H]([C@@H](C=O)O[Si](C)(C)C(C)(C)C)O2)cc1
InChIInChI=1S/C35H66O7Si3/c1-25(40-43(12,13)33(2,3)4)29(41-44(14,15)34(5,6)7)22-28-23-30(31(24-36)42-45(16,17)35(8,9)10)39-32(38-28)26-18-20-27(37-11)21-19-26/h18-21,24-25,28-32H,22-23H2,1-17H3/t25-,28-,29-,30-,31-,32-/m1/s1
InChIKeyGEUADIKKCLHUSN-XMPJBLIUSA-N
MW683.16 g/mol
LogP9.65
Rot. Bonds13

About (2S)-2-[(2R,4R,6S)-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyacetaldehyde

(2S)-2-[(2R,4R,6S)-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyacetaldehyde (PubChem CID 139249855) has the molecular formula C35H66O7Si3 and a molecular weight of 683.16 g/mol. Its IUPAC name is (2S)-2-[(2R,4R,6S)-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyacetaldehyde.

Molecular Properties

Compound Name(2S)-2-[(2R,4R,6S)-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyacetaldehyde
PubChem CID139249855
Molecular FormulaC35H66O7Si3
Molecular Weight683.16 g/mol
Exact Mass682.41
IUPAC Name(2S)-2-[(2R,4R,6S)-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyacetaldehyde
SMILESCOc1ccc([C@@H]2O[C@H](C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)C[C@H]([C@@H](C=O)O[Si](C)(C)C(C)(C)C)O2)cc1
InChIInChI=1S/C35H66O7Si3/c1-25(40-43(12,13)33(2,3)4)29(41-44(14,15)34(5,6)7)22-28-23-30(31(24-36)42-45(16,17)35(8,9)10)39-32(38-28)26-18-20-27(37-11)21-19-26/h18-21,24-25,28-32H,22-23H2,1-17H3/t25-,28-,29-,30-,31-,32-/m1/s1
InChIKeyGEUADIKKCLHUSN-XMPJBLIUSA-N
XLogP9.65
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.16
LogP ≤ 59.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-2-[(2R,4R,6S)-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyacetaldehyde with MolForge

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Related Compounds

(1S)-4-(benzenesulfonyl)-1-[(2R,4R,6S)-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-one
CID 139249860
(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-4-methylpentanal
CID 134972578
tert-butyl-[(1R)-1-[(2R,5R)-5-[2-[(4-methoxyphenyl)methoxy]ethyl]oxolan-2-yl]-3-methylbut-2-enoxy]-dimethylsilane
CID 52951766
[(4S,5S)-4-[2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-(4-methoxyphenyl)-1,3-dioxan-5-yl]oxy-tert-butyl-dimethylsilane
CID 11685963
(E,2R,3R,6S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyloct-4-enal
CID 11750897
tert-butyl-[(2S,5R,6S,7R)-8-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]-5,7-dimethyl-1-[(2S,4S,6S)-2-phenyl-6-(3-phenylmethoxypropyl)-1,3-dioxan-4-yl]octan-2-yl]oxy-dimethylsilane
CID 11722008
(4R,6R)-2-(4-methoxyphenyl)-4,6-dimethyl-1,3-dioxane
CID 25233008
(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(2S)-5-oxopyrrolidin-2-yl]acetaldehyde
CID 10563121
tert-butyl-[3-[(2R,4R,5S,6S)-2-(4-methoxyphenyl)-5-methyl-6-propan-2-yl-1,3-dioxan-4-yl]propoxy]-dimethylsilane
CID 11732597
tert-butyl-[[2-(4-methoxyphenyl)-5-nitro-1,3-dioxan-5-yl]methoxy]-dimethylsilane
CID 12987110
3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal
CID 58762106
(2R,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal
CID 177467980

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,4R,6S)-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyacetaldehyde?
The IUPAC name of (2S)-2-[(2R,4R,6S)-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyacetaldehyde (CID 139249855) is (2S)-2-[(2R,4R,6S)-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyacetaldehyde.
What is the SMILES notation for (2S)-2-[(2R,4R,6S)-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyacetaldehyde?
The canonical SMILES for (2S)-2-[(2R,4R,6S)-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyacetaldehyde is COc1ccc([C@@H]2O[C@H](C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)C[C@H]([C@@H](C=O)O[Si](C)(C)C(C)(C)C)O2)cc1.
What is the InChIKey of (2S)-2-[(2R,4R,6S)-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyacetaldehyde?
The InChIKey is GEUADIKKCLHUSN-XMPJBLIUSA-N. The full InChI is InChI=1S/C35H66O7Si3/c1-25(40-43(12,13)33(2,3)4)29(41-44(14,15)34(5,6)7)22-28-23-30(31(24-36)42-45(16,17)35(8,9)10)39-32(38-28)26-18-20-27(37-11)21-19-26/h18-21,24-25,28-32H,22-23H2,1-17H3/t25-,28-,29-,30-,31-,32-/m1/s1.
What are the key properties of (2S)-2-[(2R,4R,6S)-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyacetaldehyde?
(2S)-2-[(2R,4R,6S)-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyacetaldehyde has a molecular weight of 683.16 g/mol, XLogP of 9.65, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R,4R,6S)-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyacetaldehyde is sourced from PubChem (CID 139249855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).