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

C21H38O5Si — CID 159911411

IUPAC2-[(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
SMILESC[C@@H]1[C@@H](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/C21H38O5Si/c1-13-14(2)19-17(24-15(13)9-10-22)11-16-18(25-19)12-23-27(26-16,20(3,4)5)21(6,7)8/h10,13-19H,9,11-12H2,1-8H3/t13-,14-,15+,16-,17+,18-,19+/m1/s1
InChIKeyNXFMLWMFUANFMT-FUIGDMOMSA-N
MW398.62 g/mol
LogP4.23
Rot. Bonds2

About 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

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 (PubChem CID 159911411) has the molecular formula C21H38O5Si and a molecular weight of 398.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID159911411
Molecular FormulaC21H38O5Si
Molecular Weight398.62 g/mol
Exact Mass398.25
IUPAC Name2-[(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
SMILESC[C@@H]1[C@@H](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/C21H38O5Si/c1-13-14(2)19-17(24-15(13)9-10-22)11-16-18(25-19)12-23-27(26-16,20(3,4)5)21(6,7)8/h10,13-19H,9,11-12H2,1-8H3/t13-,14-,15+,16-,17+,18-,19+/m1/s1
InChIKeyNXFMLWMFUANFMT-FUIGDMOMSA-N
XLogP4.23
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.62
LogP ≤ 54.23
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'}

Analyze 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 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
(4S)-4-[(6S,7S,8aR)-2,2-ditert-butyl-7-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]pentan-2-one
CID 158336389
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
(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
CID 158777005
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
1-[(1S,2'S,3R,3'S,4'S,8R,10S,12R,14S)-6,6-ditert-butyl-3',4',14-trimethylspiro[2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecane-12,6'-oxane]-2'-yl]propan-2-one
CID 161100139
(3S)-3-[(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]butan-2-one
CID 161968206
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
methyl 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]acetate
CID 173962120

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1[C@@H](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,14R)-6,6-ditert-butyl-13,14-dimethyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetaldehyde?
The InChIKey is NXFMLWMFUANFMT-FUIGDMOMSA-N. The full InChI is InChI=1S/C21H38O5Si/c1-13-14(2)19-17(24-15(13)9-10-22)11-16-18(25-19)12-23-27(26-16,20(3,4)5)21(6,7)8/h10,13-19H,9,11-12H2,1-8H3/t13-,14-,15+,16-,17+,18-,19+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 398.62 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159911411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).