2-[(1S,3R,8S,10R,12S,13R)-6,6-ditert-butyl-13-methyl-13-trimethylsilyloxy-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetaldehyde

C23H44O6Si2 — CID 46901650

IUPAC2-[(1S,3R,8S,10R,12S,13R)-6,6-ditert-butyl-13-methyl-13-trimethylsilyloxy-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetaldehyde
SMILESCC(C)(C)[Si]1(C(C)(C)C)OC[C@H]2O[C@H]3C[C@@](C)(O[Si](C)(C)C)[C@H](CC=O)O[C@@H]3C[C@@H]2O1
InChIInChI=1S/C23H44O6Si2/c1-21(2,3)31(22(4,5)6)25-15-19-17(28-31)13-16-18(26-19)14-23(7,29-30(8,9)10)20(27-16)11-12-24/h12,16-20H,11,13-15H2,1-10H3/t16-,17+,18+,19-,20+,23-/m1/s1
InChIKeyZGXWNJLKICAVDZ-UCAXJUIRSA-N
MW472.77 g/mol
LogP4.96
Rot. Bonds4

About 2-[(1S,3R,8S,10R,12S,13R)-6,6-ditert-butyl-13-methyl-13-trimethylsilyloxy-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetaldehyde

2-[(1S,3R,8S,10R,12S,13R)-6,6-ditert-butyl-13-methyl-13-trimethylsilyloxy-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetaldehyde (PubChem CID 46901650) has the molecular formula C23H44O6Si2 and a molecular weight of 472.77 g/mol. Its IUPAC name is 2-[(1S,3R,8S,10R,12S,13R)-6,6-ditert-butyl-13-methyl-13-trimethylsilyloxy-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(1S,3R,8S,10R,12S,13R)-6,6-ditert-butyl-13-methyl-13-trimethylsilyloxy-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetaldehyde
PubChem CID46901650
Molecular FormulaC23H44O6Si2
Molecular Weight472.77 g/mol
Exact Mass472.27
IUPAC Name2-[(1S,3R,8S,10R,12S,13R)-6,6-ditert-butyl-13-methyl-13-trimethylsilyloxy-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetaldehyde
SMILESCC(C)(C)[Si]1(C(C)(C)C)OC[C@H]2O[C@H]3C[C@@](C)(O[Si](C)(C)C)[C@H](CC=O)O[C@@H]3C[C@@H]2O1
InChIInChI=1S/C23H44O6Si2/c1-21(2,3)31(22(4,5)6)25-15-19-17(28-31)13-16-18(26-19)14-23(7,29-30(8,9)10)20(27-16)11-12-24/h12,16-20H,11,13-15H2,1-10H3/t16-,17+,18+,19-,20+,23-/m1/s1
InChIKeyZGXWNJLKICAVDZ-UCAXJUIRSA-N
XLogP4.96
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.77
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(1S,3R,8S,10R,12S,13R)-6,6-ditert-butyl-13-methyl-13-trimethylsilyloxy-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetaldehyde with MolForge

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Related Compounds

(2S)-2-[(4aR,6R,7S,8aR)-2,2-ditert-butyl-7-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]propanal
CID 142514536
(2S)-2-[(4aR,6S,7S,8aR)-2,2-ditert-butyl-7-triethylsilyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]propanal
CID 149542423
methyl 2-[(1S,3R,8R,10S,12S,13R,14S)-6,6-ditert-butyl-13-[tert-butyl(dimethyl)silyl]oxy-14-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetate
CID 158521782
2-[(1S,3R,8R,10S,12S,13R,14R)-6,6-ditert-butyl-13,14-dimethyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetaldehyde
CID 159911411
2-[(1S,3R,8R,10S,12S,13R,14S)-6,6-ditert-butyl-13-[tert-butyl(dimethyl)silyl]oxy-14-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetaldehyde;methyl 2-[(1S,3R,8R,10S,12S,13R,14S)-6,6-ditert-butyl-13-[tert-butyl(dimethyl)silyl]oxy-14-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetate
CID 160905323
2-[(1S,3R,8R,10S,12S,13R,14S)-6,6-ditert-butyl-13-[tert-butyl(dimethyl)silyl]oxy-14-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetaldehyde
CID 160905324
(4aR,6S,7S,8aR)-6-[(2R)-butan-2-yl]-2,2-ditert-butyl-7-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasiline;(2S)-2-[(4aR,6R,7S,8aR)-2,2-ditert-butyl-7-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]propanal
CID 161072362
[(2S,3R,4S,4aS,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-2-(2-oxoethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] acetate
CID 173688445
[(3R,4S,4aS,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-2-(2-oxoethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] acetate
CID 173843973
[(2S,3R,4S,4aS,6R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-2-(2-oxoethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] acetate
CID 173872490
2-[(1S,3R,8R,10S,12S,14S)-6,6-ditert-butyl-13-[tert-butyl(dimethyl)silyl]oxy-14-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetaldehyde
CID 173962076
(2S)-2-[(4aR,6S,8aR)-2,2-ditert-butyl-7-triethylsilyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]propanal
CID 173962091

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R,8S,10R,12S,13R)-6,6-ditert-butyl-13-methyl-13-trimethylsilyloxy-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetaldehyde?
The IUPAC name of 2-[(1S,3R,8S,10R,12S,13R)-6,6-ditert-butyl-13-methyl-13-trimethylsilyloxy-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetaldehyde (CID 46901650) is 2-[(1S,3R,8S,10R,12S,13R)-6,6-ditert-butyl-13-methyl-13-trimethylsilyloxy-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetaldehyde.
What is the SMILES notation for 2-[(1S,3R,8S,10R,12S,13R)-6,6-ditert-butyl-13-methyl-13-trimethylsilyloxy-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetaldehyde?
The canonical SMILES for 2-[(1S,3R,8S,10R,12S,13R)-6,6-ditert-butyl-13-methyl-13-trimethylsilyloxy-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetaldehyde is CC(C)(C)[Si]1(C(C)(C)C)OC[C@H]2O[C@H]3C[C@@](C)(O[Si](C)(C)C)[C@H](CC=O)O[C@@H]3C[C@@H]2O1.
What is the InChIKey of 2-[(1S,3R,8S,10R,12S,13R)-6,6-ditert-butyl-13-methyl-13-trimethylsilyloxy-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetaldehyde?
The InChIKey is ZGXWNJLKICAVDZ-UCAXJUIRSA-N. The full InChI is InChI=1S/C23H44O6Si2/c1-21(2,3)31(22(4,5)6)25-15-19-17(28-31)13-16-18(26-19)14-23(7,29-30(8,9)10)20(27-16)11-12-24/h12,16-20H,11,13-15H2,1-10H3/t16-,17+,18+,19-,20+,23-/m1/s1.
What are the key properties of 2-[(1S,3R,8S,10R,12S,13R)-6,6-ditert-butyl-13-methyl-13-trimethylsilyloxy-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetaldehyde?
2-[(1S,3R,8S,10R,12S,13R)-6,6-ditert-butyl-13-methyl-13-trimethylsilyloxy-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetaldehyde has a molecular weight of 472.77 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R,8S,10R,12S,13R)-6,6-ditert-butyl-13-methyl-13-trimethylsilyloxy-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetaldehyde is sourced from PubChem (CID 46901650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).