2-[(1S,3R,4S,5R,7R,8S,9S,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,8-bis(triethylsilyloxy)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]acetaldehyde

C32H64O7Si3 — CID 10627966

IUPAC2-[(1S,3R,4S,5R,7R,8S,9S,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,8-bis(triethylsilyloxy)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]acetaldehyde
SMILESCC[Si](CC)(CC)O[C@@H]1[C@@H]2O[C@H](CC=O)[C@H](O[Si](CC)(CC)CC)[C@@H]2O[C@H]2CC[C@H](CCO[Si](C)(C)C(C)(C)C)O[C@H]12
InChIInChI=1S/C32H64O7Si3/c1-12-41(13-2,14-3)38-28-26(20-22-33)37-30-29(28)36-25-19-18-24(21-23-34-40(10,11)32(7,8)9)35-27(25)31(30)39-42(15-4,16-5)17-6/h22,24-31H,12-21,23H2,1-11H3/t24-,25+,26-,27+,28+,29+,30-,31+/m1/s1
InChIKeyJEZQGCFWIHFOQG-YWPDGNGOSA-N
MW645.12 g/mol
LogP7.85
Rot. Bonds16

About 2-[(1S,3R,4S,5R,7R,8S,9S,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,8-bis(triethylsilyloxy)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]acetaldehyde

2-[(1S,3R,4S,5R,7R,8S,9S,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,8-bis(triethylsilyloxy)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]acetaldehyde (PubChem CID 10627966) has the molecular formula C32H64O7Si3 and a molecular weight of 645.12 g/mol. Its IUPAC name is 2-[(1S,3R,4S,5R,7R,8S,9S,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,8-bis(triethylsilyloxy)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(1S,3R,4S,5R,7R,8S,9S,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,8-bis(triethylsilyloxy)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]acetaldehyde
PubChem CID10627966
Molecular FormulaC32H64O7Si3
Molecular Weight645.12 g/mol
Exact Mass644.40
IUPAC Name2-[(1S,3R,4S,5R,7R,8S,9S,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,8-bis(triethylsilyloxy)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]acetaldehyde
SMILESCC[Si](CC)(CC)O[C@@H]1[C@@H]2O[C@H](CC=O)[C@H](O[Si](CC)(CC)CC)[C@@H]2O[C@H]2CC[C@H](CCO[Si](C)(C)C(C)(C)C)O[C@H]12
InChIInChI=1S/C32H64O7Si3/c1-12-41(13-2,14-3)38-28-26(20-22-33)37-30-29(28)36-25-19-18-24(21-23-34-40(10,11)32(7,8)9)35-27(25)31(30)39-42(15-4,16-5)17-6/h22,24-31H,12-21,23H2,1-11H3/t24-,25+,26-,27+,28+,29+,30-,31+/m1/s1
InChIKeyJEZQGCFWIHFOQG-YWPDGNGOSA-N
XLogP7.85
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.12
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(1S,3R,4S,5R,7R,8S,9S,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,8-bis(triethylsilyloxy)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]acetaldehyde with MolForge

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Related Compounds

2-[(2R,3R,4R,4aS,8aS)-3,4-bis(trimethylsilyloxy)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]acetaldehyde
CID 134922982
methyl 2-[(2R,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate
CID 173844231
methyl 2-[(2S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(2-oxoethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate
CID 173844232
1-[(1S,3R,4S,5R,7R,8S,9S,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,8-bis(triethylsilyloxy)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-3-dimethoxyphosphorylpropan-2-one
CID 10700349
2-[(1S,3R,4S,5R,7R,8S,9S,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,8-bis(triethylsilyloxy)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]acetic acid
CID 10770639
methyl 2-[(1S,3R,4S,5R,7R,8S,9S,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,8-bis(triethylsilyloxy)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]acetate
CID 10818255
methyl 2-[(1S,2S,6R,7R,9S,12R)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-4,4-diethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate
CID 10863860
1-[(1S,3R,4S,5S,7R,8S,9S,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,8-bis(triethylsilyloxy)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-3-dimethoxyphosphorylpropan-2-one
CID 11104687
methyl 2-[(1S,3R,4R,5S,7R,8S,9S,11R)-5-formyl-4,8-bis(triethylsilyloxy)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate
CID 11410183
(4aR,6R,7R,8aS)-2,2-ditert-butyl-7-triethylsilyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasiline-6-carbaldehyde
CID 12192105
2-[(2S,3R,4aR,6S,7R,8aR)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-ethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]acetaldehyde
CID 15605711
methyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-4,4-diethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate
CID 101066688

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R,4S,5R,7R,8S,9S,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,8-bis(triethylsilyloxy)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]acetaldehyde?
The IUPAC name of 2-[(1S,3R,4S,5R,7R,8S,9S,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,8-bis(triethylsilyloxy)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]acetaldehyde (CID 10627966) is 2-[(1S,3R,4S,5R,7R,8S,9S,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,8-bis(triethylsilyloxy)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]acetaldehyde.
What is the SMILES notation for 2-[(1S,3R,4S,5R,7R,8S,9S,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,8-bis(triethylsilyloxy)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]acetaldehyde?
The canonical SMILES for 2-[(1S,3R,4S,5R,7R,8S,9S,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,8-bis(triethylsilyloxy)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]acetaldehyde is CC[Si](CC)(CC)O[C@@H]1[C@@H]2O[C@H](CC=O)[C@H](O[Si](CC)(CC)CC)[C@@H]2O[C@H]2CC[C@H](CCO[Si](C)(C)C(C)(C)C)O[C@H]12.
What is the InChIKey of 2-[(1S,3R,4S,5R,7R,8S,9S,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,8-bis(triethylsilyloxy)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]acetaldehyde?
The InChIKey is JEZQGCFWIHFOQG-YWPDGNGOSA-N. The full InChI is InChI=1S/C32H64O7Si3/c1-12-41(13-2,14-3)38-28-26(20-22-33)37-30-29(28)36-25-19-18-24(21-23-34-40(10,11)32(7,8)9)35-27(25)31(30)39-42(15-4,16-5)17-6/h22,24-31H,12-21,23H2,1-11H3/t24-,25+,26-,27+,28+,29+,30-,31+/m1/s1.
What are the key properties of 2-[(1S,3R,4S,5R,7R,8S,9S,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,8-bis(triethylsilyloxy)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]acetaldehyde?
2-[(1S,3R,4S,5R,7R,8S,9S,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,8-bis(triethylsilyloxy)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]acetaldehyde has a molecular weight of 645.12 g/mol, XLogP of 7.85, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R,4S,5R,7R,8S,9S,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,8-bis(triethylsilyloxy)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]acetaldehyde is sourced from PubChem (CID 10627966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).