2-[(1R,3R,4R,7R,9R,11S)-11-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-2,10-dioxa-5-thiatricyclo[7.3.0.03,7]dodecan-4-yl]acetaldehyde

C29H38O5SSi — CID 11341483

IUPAC2-[(1R,3R,4R,7R,9R,11S)-11-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-2,10-dioxa-5-thiatricyclo[7.3.0.03,7]dodecan-4-yl]acetaldehyde
SMILESCO[C@@]12O[C@@H]3C[C@@H](CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)O[C@@H]3C[C@H]1CS[C@@H]2CC=O
InChIInChI=1S/C29H38O5SSi/c1-28(2,3)36(23-11-7-5-8-12-23,24-13-9-6-10-14-24)32-19-22-18-26-25(33-22)17-21-20-35-27(15-16-30)29(21,31-4)34-26/h5-14,16,21-22,25-27H,15,17-20H2,1-4H3/t21-,22-,25+,26+,27+,29+/m0/s1
InChIKeyDVTQOLCEVMLOJH-YLUKURSSSA-N
MW526.77 g/mol
LogP4.17
Rot. Bonds8

About 2-[(1R,3R,4R,7R,9R,11S)-11-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-2,10-dioxa-5-thiatricyclo[7.3.0.03,7]dodecan-4-yl]acetaldehyde

2-[(1R,3R,4R,7R,9R,11S)-11-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-2,10-dioxa-5-thiatricyclo[7.3.0.03,7]dodecan-4-yl]acetaldehyde (PubChem CID 11341483) has the molecular formula C29H38O5SSi and a molecular weight of 526.77 g/mol. Its IUPAC name is 2-[(1R,3R,4R,7R,9R,11S)-11-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-2,10-dioxa-5-thiatricyclo[7.3.0.03,7]dodecan-4-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(1R,3R,4R,7R,9R,11S)-11-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-2,10-dioxa-5-thiatricyclo[7.3.0.03,7]dodecan-4-yl]acetaldehyde
PubChem CID11341483
Molecular FormulaC29H38O5SSi
Molecular Weight526.77 g/mol
Exact Mass526.22
IUPAC Name2-[(1R,3R,4R,7R,9R,11S)-11-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-2,10-dioxa-5-thiatricyclo[7.3.0.03,7]dodecan-4-yl]acetaldehyde
SMILESCO[C@@]12O[C@@H]3C[C@@H](CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)O[C@@H]3C[C@H]1CS[C@@H]2CC=O
InChIInChI=1S/C29H38O5SSi/c1-28(2,3)36(23-11-7-5-8-12-23,24-13-9-6-10-14-24)32-19-22-18-26-25(33-22)17-21-20-35-27(15-16-30)29(21,31-4)34-26/h5-14,16,21-22,25-27H,15,17-20H2,1-4H3/t21-,22-,25+,26+,27+,29+/m0/s1
InChIKeyDVTQOLCEVMLOJH-YLUKURSSSA-N
XLogP4.17
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.77
LogP ≤ 54.17
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-[(1R,3R,4R,7R,9R,11S)-11-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-2,10-dioxa-5-thiatricyclo[7.3.0.03,7]dodecan-4-yl]acetaldehyde with MolForge

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Related Compounds

3-[2-[(2R)-1-[(2R,3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-triethylsilyloxyoxolan-2-yl]propan-2-yl]-1,3-dioxolan-2-yl]-1-[2-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-1,3-dithian-2-yl]propan-1-one
CID 11216757
(5S)-6-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-1-[2-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-1,3-dithian-2-yl]-5-methylhexane-1,4-dione
CID 135073932
3-[2-[(2S)-1-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]propan-2-yl]-1,3-dioxolan-2-yl]-1-[2-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-1,3-dithian-2-yl]propan-1-one
CID 11158804
3-[2-[(2R)-1-[(2R,3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-triethylsilyloxyoxolan-2-yl]propan-2-yl]-1,3-dioxolan-2-yl]propanal
CID 11169666
tert-butyl-diphenyl-[[(1S,3R,5S,7R,9R,12R)-2,6,15-trioxa-11-thiatetracyclo[7.6.0.01,12.03,7]pentadecan-5-yl]methoxy]silane
CID 11248992
3-[(2R,3aS,5R,6S,7aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxy-6-methyl-2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]propanal
CID 11271928
2-[(1R,3R,4R,7R,9R,11S)-11-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-2,10-dioxa-5-thiatricyclo[7.3.0.03,7]dodecan-4-yl]ethanol
CID 11353047
3-[2-[(2S)-1-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]propan-2-yl]-1,3-dioxolan-2-yl]propanal
CID 11354196
3-[(2S,3aR,5S,6R,7aR)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxy-6-methyl-2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]propanal
CID 11420578
(2S,4'S,4aS,6S,8aR)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4a-methyl-4'-[tris(methylsulfanyl)methyl]spiro[3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2,5'-oxolane]-2'-one
CID 11585534
(2R,6S,8S,9S,10S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-(2-methyl-1,3-dithian-2-yl)-1,3-dioxolan-4-yl]-2,6,10-trimethylundecan-4-one
CID 11607658
tert-butyl-diphenyl-[[(1R,3R,5S,7R,9R,12R)-2,6,15-trioxa-11-thiatetracyclo[7.6.0.01,12.03,7]pentadecan-5-yl]methoxy]silane
CID 101273983

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3R,4R,7R,9R,11S)-11-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-2,10-dioxa-5-thiatricyclo[7.3.0.03,7]dodecan-4-yl]acetaldehyde?
The IUPAC name of 2-[(1R,3R,4R,7R,9R,11S)-11-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-2,10-dioxa-5-thiatricyclo[7.3.0.03,7]dodecan-4-yl]acetaldehyde (CID 11341483) is 2-[(1R,3R,4R,7R,9R,11S)-11-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-2,10-dioxa-5-thiatricyclo[7.3.0.03,7]dodecan-4-yl]acetaldehyde.
What is the SMILES notation for 2-[(1R,3R,4R,7R,9R,11S)-11-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-2,10-dioxa-5-thiatricyclo[7.3.0.03,7]dodecan-4-yl]acetaldehyde?
The canonical SMILES for 2-[(1R,3R,4R,7R,9R,11S)-11-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-2,10-dioxa-5-thiatricyclo[7.3.0.03,7]dodecan-4-yl]acetaldehyde is CO[C@@]12O[C@@H]3C[C@@H](CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)O[C@@H]3C[C@H]1CS[C@@H]2CC=O.
What is the InChIKey of 2-[(1R,3R,4R,7R,9R,11S)-11-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-2,10-dioxa-5-thiatricyclo[7.3.0.03,7]dodecan-4-yl]acetaldehyde?
The InChIKey is DVTQOLCEVMLOJH-YLUKURSSSA-N. The full InChI is InChI=1S/C29H38O5SSi/c1-28(2,3)36(23-11-7-5-8-12-23,24-13-9-6-10-14-24)32-19-22-18-26-25(33-22)17-21-20-35-27(15-16-30)29(21,31-4)34-26/h5-14,16,21-22,25-27H,15,17-20H2,1-4H3/t21-,22-,25+,26+,27+,29+/m0/s1.
What are the key properties of 2-[(1R,3R,4R,7R,9R,11S)-11-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-2,10-dioxa-5-thiatricyclo[7.3.0.03,7]dodecan-4-yl]acetaldehyde?
2-[(1R,3R,4R,7R,9R,11S)-11-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-2,10-dioxa-5-thiatricyclo[7.3.0.03,7]dodecan-4-yl]acetaldehyde has a molecular weight of 526.77 g/mol, XLogP of 4.17, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3R,4R,7R,9R,11S)-11-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-2,10-dioxa-5-thiatricyclo[7.3.0.03,7]dodecan-4-yl]acetaldehyde is sourced from PubChem (CID 11341483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).