(2S)-2-[(4S,5R,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethoxyethyl]-2,2-dimethyl-5-phenylmethoxy-1,3-dioxan-4-yl]-2-phenylmethoxyacetaldehyde

C32H48O8Si — CID 135021155

IUPAC(2S)-2-[(4S,5R,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethoxyethyl]-2,2-dimethyl-5-phenylmethoxy-1,3-dioxan-4-yl]-2-phenylmethoxyacetaldehyde
SMILESCOC(OC)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@H]([C@@H](C=O)OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C32H48O8Si/c1-31(2,3)41(8,9)40-29(30(34-6)35-7)28-27(37-22-24-18-14-11-15-19-24)26(38-32(4,5)39-28)25(20-33)36-21-23-16-12-10-13-17-23/h10-20,25-30H,21-22H2,1-9H3/t25-,26-,27-,28-,29-/m1/s1
InChIKeyLOKGBCUWESWERT-HWVUQVAQSA-N
MW588.81 g/mol
LogP5.89
Rot. Bonds14

About (2S)-2-[(4S,5R,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethoxyethyl]-2,2-dimethyl-5-phenylmethoxy-1,3-dioxan-4-yl]-2-phenylmethoxyacetaldehyde

(2S)-2-[(4S,5R,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethoxyethyl]-2,2-dimethyl-5-phenylmethoxy-1,3-dioxan-4-yl]-2-phenylmethoxyacetaldehyde (PubChem CID 135021155) has the molecular formula C32H48O8Si and a molecular weight of 588.81 g/mol. Its IUPAC name is (2S)-2-[(4S,5R,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethoxyethyl]-2,2-dimethyl-5-phenylmethoxy-1,3-dioxan-4-yl]-2-phenylmethoxyacetaldehyde.

Molecular Properties

Compound Name(2S)-2-[(4S,5R,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethoxyethyl]-2,2-dimethyl-5-phenylmethoxy-1,3-dioxan-4-yl]-2-phenylmethoxyacetaldehyde
PubChem CID135021155
Molecular FormulaC32H48O8Si
Molecular Weight588.81 g/mol
Exact Mass588.31
IUPAC Name(2S)-2-[(4S,5R,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethoxyethyl]-2,2-dimethyl-5-phenylmethoxy-1,3-dioxan-4-yl]-2-phenylmethoxyacetaldehyde
SMILESCOC(OC)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@H]([C@@H](C=O)OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C32H48O8Si/c1-31(2,3)41(8,9)40-29(30(34-6)35-7)28-27(37-22-24-18-14-11-15-19-24)26(38-32(4,5)39-28)25(20-33)36-21-23-16-12-10-13-17-23/h10-20,25-30H,21-22H2,1-9H3/t25-,26-,27-,28-,29-/m1/s1
InChIKeyLOKGBCUWESWERT-HWVUQVAQSA-N
XLogP5.89
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.81
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyacetaldehyde
CID 10729339
(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
tert-butyl-dimethyl-[(3S,4S)-4-phenylmethoxypent-1-en-3-yl]oxysilane
CID 138976638
(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxypentanal
CID 102255365
benzyl N-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-5-(4-methoxybenzoyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopropan-2-yl]carbamate
CID 11801201
(4R)-4-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxyhexanal
CID 139917803
(2S)-2-phenylmethoxy-1-piperidin-1-yl-2-[(4S,5R,6S)-2,2,6-trimethyl-5-phenylmethoxy-1,3-dioxan-4-yl]ethanone
CID 11027029
methyl (4S,5S)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxypropyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 14559197
2-[(4S,5S)-5-[(Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde;2-[(4S,5S)-5-[(Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 158623694
tert-butyl (4R)-2,2-dimethyl-4-[(1S)-2-oxo-1-phenylmethoxyethyl]-1,3-oxazolidine-3-carboxylate
CID 10450484
2-methoxy-2-phenylmethoxyacetaldehyde
CID 87601586
(1S,3S,7S,9R)-5,5,11,11-tetramethyl-8-phenylmethoxy-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol
CID 14409479

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4S,5R,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethoxyethyl]-2,2-dimethyl-5-phenylmethoxy-1,3-dioxan-4-yl]-2-phenylmethoxyacetaldehyde?
The IUPAC name of (2S)-2-[(4S,5R,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethoxyethyl]-2,2-dimethyl-5-phenylmethoxy-1,3-dioxan-4-yl]-2-phenylmethoxyacetaldehyde (CID 135021155) is (2S)-2-[(4S,5R,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethoxyethyl]-2,2-dimethyl-5-phenylmethoxy-1,3-dioxan-4-yl]-2-phenylmethoxyacetaldehyde.
What is the SMILES notation for (2S)-2-[(4S,5R,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethoxyethyl]-2,2-dimethyl-5-phenylmethoxy-1,3-dioxan-4-yl]-2-phenylmethoxyacetaldehyde?
The canonical SMILES for (2S)-2-[(4S,5R,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethoxyethyl]-2,2-dimethyl-5-phenylmethoxy-1,3-dioxan-4-yl]-2-phenylmethoxyacetaldehyde is COC(OC)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@H]([C@@H](C=O)OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (2S)-2-[(4S,5R,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethoxyethyl]-2,2-dimethyl-5-phenylmethoxy-1,3-dioxan-4-yl]-2-phenylmethoxyacetaldehyde?
The InChIKey is LOKGBCUWESWERT-HWVUQVAQSA-N. The full InChI is InChI=1S/C32H48O8Si/c1-31(2,3)41(8,9)40-29(30(34-6)35-7)28-27(37-22-24-18-14-11-15-19-24)26(38-32(4,5)39-28)25(20-33)36-21-23-16-12-10-13-17-23/h10-20,25-30H,21-22H2,1-9H3/t25-,26-,27-,28-,29-/m1/s1.
What are the key properties of (2S)-2-[(4S,5R,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethoxyethyl]-2,2-dimethyl-5-phenylmethoxy-1,3-dioxan-4-yl]-2-phenylmethoxyacetaldehyde?
(2S)-2-[(4S,5R,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethoxyethyl]-2,2-dimethyl-5-phenylmethoxy-1,3-dioxan-4-yl]-2-phenylmethoxyacetaldehyde has a molecular weight of 588.81 g/mol, XLogP of 5.89, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4S,5R,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethoxyethyl]-2,2-dimethyl-5-phenylmethoxy-1,3-dioxan-4-yl]-2-phenylmethoxyacetaldehyde is sourced from PubChem (CID 135021155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).