2-[(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]acetaldehyde

C32H54O7Si — CID 10721932

IUPAC2-[(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]acetaldehyde
SMILESCC1(C)O[C@H](CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2C[C@@H](CC=O)OC(C)(C)O2)C[C@H](CCOCc2ccccc2)O1
InChIInChI=1S/C32H54O7Si/c1-30(2,3)40(8,9)39-28(29-22-26(17-19-33)36-32(6,7)38-29)16-15-25-21-27(37-31(4,5)35-25)18-20-34-23-24-13-11-10-12-14-24/h10-14,19,25-29H,15-18,20-23H2,1-9H3/t25-,26-,27+,28-,29-/m1/s1
InChIKeyAYSZRPYRDAYXBC-XYPQWYOHSA-N
MW578.86 g/mol
LogP7.17
Rot. Bonds13

About 2-[(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]acetaldehyde

2-[(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]acetaldehyde (PubChem CID 10721932) has the molecular formula C32H54O7Si and a molecular weight of 578.86 g/mol. Its IUPAC name is 2-[(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]acetaldehyde.

Molecular Properties

Compound Name2-[(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]acetaldehyde
PubChem CID10721932
Molecular FormulaC32H54O7Si
Molecular Weight578.86 g/mol
Exact Mass578.36
IUPAC Name2-[(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]acetaldehyde
SMILESCC1(C)O[C@H](CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2C[C@@H](CC=O)OC(C)(C)O2)C[C@H](CCOCc2ccccc2)O1
InChIInChI=1S/C32H54O7Si/c1-30(2,3)40(8,9)39-28(29-22-26(17-19-33)36-32(6,7)38-29)16-15-25-21-27(37-31(4,5)35-25)18-20-34-23-24-13-11-10-12-14-24/h10-14,19,25-29H,15-18,20-23H2,1-9H3/t25-,26-,27+,28-,29-/m1/s1
InChIKeyAYSZRPYRDAYXBC-XYPQWYOHSA-N
XLogP7.17
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.86
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]acetate
CID 12192987
methyl 2-[(4R,6S)-6-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-phenylethyl]-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]acetate
CID 134837499
methyl 2-[(4R,5R,6R)-6-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-phenylethyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 134837500
(4S)-4-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-phenylethyl]-2,2-dimethyl-1,3-dioxan-5-one
CID 134837826
tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]acetate
CID 11783079
(E)-4-((2S,6S)-6-((2R,3R)-3-(benzyloxymethoxy)-2-(tert-butyldimethylsilyloxy)butyl)-2-methoxy-3-oxo-tetrahydro-2H-pyran-2-yl)-4-methylpent-2-enal
CID 87214192
methyl 3-[(2R,4E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2-phenylmethoxyethylidene)oxan-2-yl]-3-hydroxypropanoate
CID 44347070
(2R,3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,3,6-tris(phenylmethoxy)hexanal
CID 10674193
methyl 2-[(2R,3S,4S,6S)-3-methyl-6-(2-phenylmethoxyethyl)-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate
CID 10885293
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[[(2S,6R)-4,4-dimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]-4-methylpentanal
CID 10952295
(4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-8-phenylmethoxy-6-triethylsilyloxyoctan-2-one
CID 10962064
(2S)-2-[(4S,5R,6S)-2,2-ditert-butyl-5-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]-1,3,2-dioxasilinan-4-yl]propanal
CID 11080584

Frequently Asked Questions

What is the IUPAC name of 2-[(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]acetaldehyde?
The IUPAC name of 2-[(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]acetaldehyde (CID 10721932) is 2-[(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]acetaldehyde.
What is the SMILES notation for 2-[(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]acetaldehyde?
The canonical SMILES for 2-[(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]acetaldehyde is CC1(C)O[C@H](CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2C[C@@H](CC=O)OC(C)(C)O2)C[C@H](CCOCc2ccccc2)O1.
What is the InChIKey of 2-[(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]acetaldehyde?
The InChIKey is AYSZRPYRDAYXBC-XYPQWYOHSA-N. The full InChI is InChI=1S/C32H54O7Si/c1-30(2,3)40(8,9)39-28(29-22-26(17-19-33)36-32(6,7)38-29)16-15-25-21-27(37-31(4,5)35-25)18-20-34-23-24-13-11-10-12-14-24/h10-14,19,25-29H,15-18,20-23H2,1-9H3/t25-,26-,27+,28-,29-/m1/s1.
What are the key properties of 2-[(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]acetaldehyde?
2-[(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]acetaldehyde has a molecular weight of 578.86 g/mol, XLogP of 7.17, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(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]acetaldehyde is sourced from PubChem (CID 10721932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).