3-[(2S,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(1S)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxypropyl]oxan-2-yl]propanal

C30H54O5Si2 — CID 134939567

IUPAC3-[(2S,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(1S)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxypropyl]oxan-2-yl]propanal
SMILESCC(C)(C)[Si](C)(C)OCC[C@H](OCc1ccccc1)[C@@H]1CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CCC=O)O1
InChIInChI=1S/C30H54O5Si2/c1-29(2,3)36(7,8)33-22-20-25(32-23-24-15-12-11-13-16-24)27-18-19-28(26(34-27)17-14-21-31)35-37(9,10)30(4,5)6/h11-13,15-16,21,25-28H,14,17-20,22-23H2,1-10H3/t25-,26-,27-,28+/m0/s1
InChIKeyLREUBWONMVHDRX-LAJGZZDBSA-N
MW550.93 g/mol
LogP7.90
Rot. Bonds13

About 3-[(2S,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(1S)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxypropyl]oxan-2-yl]propanal

3-[(2S,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(1S)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxypropyl]oxan-2-yl]propanal (PubChem CID 134939567) has the molecular formula C30H54O5Si2 and a molecular weight of 550.93 g/mol. Its IUPAC name is 3-[(2S,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(1S)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxypropyl]oxan-2-yl]propanal.

Molecular Properties

Compound Name3-[(2S,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(1S)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxypropyl]oxan-2-yl]propanal
PubChem CID134939567
Molecular FormulaC30H54O5Si2
Molecular Weight550.93 g/mol
Exact Mass550.35
IUPAC Name3-[(2S,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(1S)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxypropyl]oxan-2-yl]propanal
SMILESCC(C)(C)[Si](C)(C)OCC[C@H](OCc1ccccc1)[C@@H]1CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CCC=O)O1
InChIInChI=1S/C30H54O5Si2/c1-29(2,3)36(7,8)33-22-20-25(32-23-24-15-12-11-13-16-24)27-18-19-28(26(34-27)17-14-21-31)35-37(9,10)30(4,5)6/h11-13,15-16,21,25-28H,14,17-20,22-23H2,1-10H3/t25-,26-,27-,28+/m0/s1
InChIKeyLREUBWONMVHDRX-LAJGZZDBSA-N
XLogP7.90
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.93
LogP ≤ 57.90
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'}

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Related Compounds

benzyl 2-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]acetate
CID 12192987
(2R)-2-[(2S,3S,4R,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-6-methyloxan-2-yl]-2-hydroxy-2-phenylacetaldehyde
CID 11060433
(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,4R,5R,6R)-2-fluoro-4-phenylmethoxy-5-tributylsilyloxy-6-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl] acetate
CID 164929047
[(2R,3S,4R,5R,6R)-2-fluoro-4-phenylmethoxy-5-triethylsilyloxy-6-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl] acetate
CID 172834433
(2R,3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,3,6-tris(phenylmethoxy)hexanal
CID 10674193
(2S,5S,6R,12S,13S,14R)-1-[tert-butyl(dimethyl)silyl]oxy-2,6,12,14-tetramethyl-17-phenylmethoxy-5,13-bis(triethylsilyloxy)heptadecan-9-one
CID 10676830
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
methyl 2-[(2R,3S,4S,6S)-3-methyl-6-(2-phenylmethoxyethyl)-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate
CID 10885293
(5S)-5-[(1R,2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methyl-1-phenylmethoxypropyl]oxolan-2-one
CID 10918143
(4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-8-phenylmethoxy-6-triethylsilyloxyoctan-2-one
CID 10962064

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(1S)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxypropyl]oxan-2-yl]propanal?
The IUPAC name of 3-[(2S,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(1S)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxypropyl]oxan-2-yl]propanal (CID 134939567) is 3-[(2S,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(1S)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxypropyl]oxan-2-yl]propanal.
What is the SMILES notation for 3-[(2S,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(1S)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxypropyl]oxan-2-yl]propanal?
The canonical SMILES for 3-[(2S,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(1S)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxypropyl]oxan-2-yl]propanal is CC(C)(C)[Si](C)(C)OCC[C@H](OCc1ccccc1)[C@@H]1CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CCC=O)O1.
What is the InChIKey of 3-[(2S,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(1S)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxypropyl]oxan-2-yl]propanal?
The InChIKey is LREUBWONMVHDRX-LAJGZZDBSA-N. The full InChI is InChI=1S/C30H54O5Si2/c1-29(2,3)36(7,8)33-22-20-25(32-23-24-15-12-11-13-16-24)27-18-19-28(26(34-27)17-14-21-31)35-37(9,10)30(4,5)6/h11-13,15-16,21,25-28H,14,17-20,22-23H2,1-10H3/t25-,26-,27-,28+/m0/s1.
What are the key properties of 3-[(2S,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(1S)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxypropyl]oxan-2-yl]propanal?
3-[(2S,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(1S)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxypropyl]oxan-2-yl]propanal has a molecular weight of 550.93 g/mol, XLogP of 7.90, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(1S)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxypropyl]oxan-2-yl]propanal is sourced from PubChem (CID 134939567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).