2-[(2S,3S,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-phenylsulfanyloxan-2-yl]acetaldehyde

C21H34O3SSi — CID 11761075

IUPAC2-[(2S,3S,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-phenylsulfanyloxan-2-yl]acetaldehyde
SMILESC[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](Sc2ccccc2)O[C@H]1CC=O
InChIInChI=1S/C21H34O3SSi/c1-15-18(13-14-22)23-20(25-17-11-9-8-10-12-17)16(2)19(15)24-26(6,7)21(3,4)5/h8-12,14-16,18-20H,13H2,1-7H3/t15-,16+,18-,19-,20-/m0/s1
InChIKeyWPESLRACISAZPP-DLRXZHIHSA-N
MW394.65 g/mol
LogP5.76
Rot. Bonds6

About 2-[(2S,3S,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-phenylsulfanyloxan-2-yl]acetaldehyde

2-[(2S,3S,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-phenylsulfanyloxan-2-yl]acetaldehyde (PubChem CID 11761075) has the molecular formula C21H34O3SSi and a molecular weight of 394.65 g/mol. Its IUPAC name is 2-[(2S,3S,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-phenylsulfanyloxan-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(2S,3S,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-phenylsulfanyloxan-2-yl]acetaldehyde
PubChem CID11761075
Molecular FormulaC21H34O3SSi
Molecular Weight394.65 g/mol
Exact Mass394.20
IUPAC Name2-[(2S,3S,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-phenylsulfanyloxan-2-yl]acetaldehyde
SMILESC[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](Sc2ccccc2)O[C@H]1CC=O
InChIInChI=1S/C21H34O3SSi/c1-15-18(13-14-22)23-20(25-17-11-9-8-10-12-17)16(2)19(15)24-26(6,7)21(3,4)5/h8-12,14-16,18-20H,13H2,1-7H3/t15-,16+,18-,19-,20-/m0/s1
InChIKeyWPESLRACISAZPP-DLRXZHIHSA-N
XLogP5.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.65
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(2S,3S,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-phenylsulfanyloxan-2-yl]acetaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-Fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxane-3-carbaldehyde
CID 18729299
5-Methoxy-4-methyl-6-phenylsulfanyldodecan-3-one
CID 134874868
S-phenyl (2S,3R)-5-phenyl-2-(phenylsulfanylmethyl)-3-triethylsilyloxypentanethioate
CID 134940380
(2R,3R)-5-phenyl-2-(phenylsulfanylmethyl)-3-triethylsilyloxypentanal
CID 134940383
Ethyl 3-(1-phenylsulfanylcyclohexyl)-3-trimethylsilyloxypropanoate
CID 10619804
3-(1-Phenylsulfanylcyclohexyl)-3-trimethylsilyloxypropanal
CID 10735635
4-Methoxy-2,5-dimethyl-6-phenylsulfanyloxane-3-carbaldehyde
CID 18729290
2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybutyl]-4-methyloxolan-2-yl]acetaldehyde
CID 89182203
2-[(2S,3R,5S)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]oxolan-2-yl]acetaldehyde
CID 173855275
2-[(2S,3R,5S)-3-(benzenesulfonylmethyl)-5-[2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]oxolan-2-yl]acetaldehyde
CID 173855288
2-[(2S,3S,4R,5R)-5-[2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-3-(phenylsulfanylmethyl)oxolan-2-yl]acetaldehyde
CID 173898333
2-[(2R,3R,4R,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-phenylsulfanyloxan-2-yl]acetaldehyde
CID 10916241

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-phenylsulfanyloxan-2-yl]acetaldehyde?
The IUPAC name of 2-[(2S,3S,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-phenylsulfanyloxan-2-yl]acetaldehyde (CID 11761075) is 2-[(2S,3S,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-phenylsulfanyloxan-2-yl]acetaldehyde.
What is the SMILES notation for 2-[(2S,3S,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-phenylsulfanyloxan-2-yl]acetaldehyde?
The canonical SMILES for 2-[(2S,3S,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-phenylsulfanyloxan-2-yl]acetaldehyde is C[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](Sc2ccccc2)O[C@H]1CC=O.
What is the InChIKey of 2-[(2S,3S,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-phenylsulfanyloxan-2-yl]acetaldehyde?
The InChIKey is WPESLRACISAZPP-DLRXZHIHSA-N. The full InChI is InChI=1S/C21H34O3SSi/c1-15-18(13-14-22)23-20(25-17-11-9-8-10-12-17)16(2)19(15)24-26(6,7)21(3,4)5/h8-12,14-16,18-20H,13H2,1-7H3/t15-,16+,18-,19-,20-/m0/s1.
What are the key properties of 2-[(2S,3S,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-phenylsulfanyloxan-2-yl]acetaldehyde?
2-[(2S,3S,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-phenylsulfanyloxan-2-yl]acetaldehyde has a molecular weight of 394.65 g/mol, XLogP of 5.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-phenylsulfanyloxan-2-yl]acetaldehyde is sourced from PubChem (CID 11761075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).