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

C53H102O13Si4 — CID 160905323

IUPAC2-[(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
SMILESCOC(=O)C[C@@H]1O[C@H]2C[C@H]3O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]3O[C@H]2[C@H](C)[C@H]1O[Si](C)(C)C(C)(C)C.C[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CC=O)O[C@H]2C[C@H]3O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]3O[C@@H]12
InChIInChI=1S/C27H52O7Si2.C26H50O6Si2/c1-17-23-19(31-20(15-22(28)29-11)24(17)34-35(12,13)25(2,3)4)14-18-21(32-23)16-30-36(33-18,26(5,6)7)27(8,9)10;1-17-22-20(29-18(13-14-27)23(17)32-33(11,12)24(2,3)4)15-19-21(30-22)16-28-34(31-19,25(5,6)7)26(8,9)10/h17-21,23-24H,14-16H2,1-13H3;14,17-23H,13,15-16H2,1-12H3/t17-,18+,19-,20-,21+,23-,24+;17-,18-,19+,20-,21+,22-,23+/m00/s1
InChIKeySQBICHIUAINRCZ-SQSHVDKZSA-N
MW1059.73 g/mol
LogP11.94
Rot. Bonds8

About 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

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 (PubChem CID 160905323) has the molecular formula C53H102O13Si4 and a molecular weight of 1059.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID160905323
Molecular FormulaC53H102O13Si4
Molecular Weight1059.73 g/mol
Exact Mass1058.64
IUPAC Name2-[(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
SMILESCOC(=O)C[C@@H]1O[C@H]2C[C@H]3O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]3O[C@H]2[C@H](C)[C@H]1O[Si](C)(C)C(C)(C)C.C[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CC=O)O[C@H]2C[C@H]3O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]3O[C@@H]12
InChIInChI=1S/C27H52O7Si2.C26H50O6Si2/c1-17-23-19(31-20(15-22(28)29-11)24(17)34-35(12,13)25(2,3)4)14-18-21(32-23)16-30-36(33-18,26(5,6)7)27(8,9)10;1-17-22-20(29-18(13-14-27)23(17)32-33(11,12)24(2,3)4)15-19-21(30-22)16-28-34(31-19,25(5,6)7)26(8,9)10/h17-21,23-24H,14-16H2,1-13H3;14,17-23H,13,15-16H2,1-12H3/t17-,18+,19-,20-,21+,23-,24+;17-,18-,19+,20-,21+,22-,23+/m00/s1
InChIKeySQBICHIUAINRCZ-SQSHVDKZSA-N
XLogP11.94
TPSA135.67 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001059.73
LogP ≤ 511.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

1-[(1S,2'S,3R,3'S,4'S,8R,10S,12R,14S)-6,6-ditert-butyl-4',14-dimethyl-3'-triethylsilyloxyspiro[2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecane-12,6'-oxane]-2'-yl]propan-2-one
CID 157141482
2-[(1S,2'S,3R,3'S,4'S,8R,10S,12R,14S)-6,6-ditert-butyl-4',14-dimethyl-3'-triethylsilyloxyspiro[2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecane-12,6'-oxane]-2'-yl]acetic acid
CID 157363458
(1R,3S,4R,7S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11-silatricyclo[7.4.0.03,7]tridecan-5-one;(1R,3S,4S,7S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11-silatricyclo[7.4.0.03,7]tridecan-5-one;methane
CID 158267841
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
(4aR,6S,7S,8aR)-2,2-ditert-butyl-6-[(2S)-4-hydroxybutan-2-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol;(1S,3R,8R,10S,14S)-6,6-ditert-butyl-14-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-one;sulfide
CID 158777004
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,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[[(3S,4R)-3,4-dimethyl-6-(3-oxopropyl)oxan-2-yl]methyl]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] acetate
CID 173858610
[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C[C@@H]1O[C@H]2C[C@H]3O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]3O[C@H]2[C@H](C)[C@H]1O[Si](C)(C)C(C)(C)C.C[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CC=O)O[C@H]2C[C@H]3O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]3O[C@@H]12.
What is the InChIKey of 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?
The InChIKey is SQBICHIUAINRCZ-SQSHVDKZSA-N. The full InChI is InChI=1S/C27H52O7Si2.C26H50O6Si2/c1-17-23-19(31-20(15-22(28)29-11)24(17)34-35(12,13)25(2,3)4)14-18-21(32-23)16-30-36(33-18,26(5,6)7)27(8,9)10;1-17-22-20(29-18(13-14-27)23(17)32-33(11,12)24(2,3)4)15-19-21(30-22)16-28-34(31-19,25(5,6)7)26(8,9)10/h17-21,23-24H,14-16H2,1-13H3;14,17-23H,13,15-16H2,1-12H3/t17-,18+,19-,20-,21+,23-,24+;17-,18-,19+,20-,21+,22-,23+/m00/s1.
What are the key properties of 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?
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 has a molecular weight of 1059.73 g/mol, XLogP of 11.94, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160905323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).