(2S)-2-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyacetaldehyde

C27H36O5Si — CID 11626914

IUPAC(2S)-2-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyacetaldehyde
SMILESC=C[C@@]1(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(C)(C)O[C@H]1[C@@H](C=O)OC
InChIInChI=1S/C27H36O5Si/c1-8-27(24(23(19-28)29-7)31-26(5,6)32-27)20-30-33(25(2,3)4,21-15-11-9-12-16-21)22-17-13-10-14-18-22/h8-19,23-24H,1,20H2,2-7H3/t23-,24+,27+/m1/s1
InChIKeyXLYGZJWRHVWZEZ-DXBVXKBHSA-N
MW468.67 g/mol
LogP3.85
Rot. Bonds9

About (2S)-2-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyacetaldehyde

(2S)-2-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyacetaldehyde (PubChem CID 11626914) has the molecular formula C27H36O5Si and a molecular weight of 468.67 g/mol. Its IUPAC name is (2S)-2-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyacetaldehyde.

Molecular Properties

Compound Name(2S)-2-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyacetaldehyde
PubChem CID11626914
Molecular FormulaC27H36O5Si
Molecular Weight468.67 g/mol
Exact Mass468.23
IUPAC Name(2S)-2-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyacetaldehyde
SMILESC=C[C@@]1(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(C)(C)O[C@H]1[C@@H](C=O)OC
InChIInChI=1S/C27H36O5Si/c1-8-27(24(23(19-28)29-7)31-26(5,6)32-27)20-30-33(25(2,3)4,21-15-11-9-12-16-21)22-17-13-10-14-18-22/h8-19,23-24H,1,20H2,2-7H3/t23-,24+,27+/m1/s1
InChIKeyXLYGZJWRHVWZEZ-DXBVXKBHSA-N
XLogP3.85
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.67
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutyl]-2-methoxyacetaldehyde
CID 164787145
(3aR,5S,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde
CID 59751308
(2R)-2-[tert-butyl(diphenyl)silyl]oxy-2-[(4S,5S)-5-[(1R)-1-[tert-butyl(diphenyl)silyl]oxy-2-oxoethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
CID 11072519
(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methoxypropanal
CID 11131691
[(4R,5S)-5-[(2S)-butan-2-yl]-4-(diethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy-tert-butyl-diphenylsilane
CID 11734142
(2S,3R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethenyl-2-methoxyoxolan-3-ol
CID 99772772
(5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 58750450
[(3aR,5S,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol
CID 59638497
(4S,4aS,8R,8aR)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6,6-tetramethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carboxylic acid
CID 122173438
(3aS,6R,6aS)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxole-6-carboxylic acid
CID 15343718
4-amino-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethenyl-3,3-difluorooxolan-2-yl]pyrimidin-2-one
CID 175677908
(1R,2S)-1-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxy-2-methylpent-4-en-2-ol
CID 59047957

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyacetaldehyde?
The IUPAC name of (2S)-2-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyacetaldehyde (CID 11626914) is (2S)-2-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyacetaldehyde.
What is the SMILES notation for (2S)-2-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyacetaldehyde?
The canonical SMILES for (2S)-2-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyacetaldehyde is C=C[C@@]1(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(C)(C)O[C@H]1[C@@H](C=O)OC.
What is the InChIKey of (2S)-2-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyacetaldehyde?
The InChIKey is XLYGZJWRHVWZEZ-DXBVXKBHSA-N. The full InChI is InChI=1S/C27H36O5Si/c1-8-27(24(23(19-28)29-7)31-26(5,6)32-27)20-30-33(25(2,3)4,21-15-11-9-12-16-21)22-17-13-10-14-18-22/h8-19,23-24H,1,20H2,2-7H3/t23-,24+,27+/m1/s1.
What are the key properties of (2S)-2-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyacetaldehyde?
(2S)-2-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyacetaldehyde has a molecular weight of 468.67 g/mol, XLogP of 3.85, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyacetaldehyde is sourced from PubChem (CID 11626914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).