2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybutyl]-4-methyloxolan-2-yl]acetaldehyde

C24H40O5SSi — CID 89182203

IUPAC2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybutyl]-4-methyloxolan-2-yl]acetaldehyde
SMILESCC[C@H](C[C@H]1O[C@@H](CC=O)[C@H](CS(=O)(=O)c2ccccc2)[C@H]1C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H40O5SSi/c1-8-19(29-31(6,7)24(3,4)5)16-23-18(2)21(22(28-23)14-15-25)17-30(26,27)20-12-10-9-11-13-20/h9-13,15,18-19,21-23H,8,14,16-17H2,1-7H3/t18-,19-,21-,22+,23-/m1/s1
InChIKeySBFHHYRWGCOCFL-MRWXXAKJSA-N
MW468.73 g/mol
LogP5.26
Rot. Bonds10

About 2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybutyl]-4-methyloxolan-2-yl]acetaldehyde

2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybutyl]-4-methyloxolan-2-yl]acetaldehyde (PubChem CID 89182203) has the molecular formula C24H40O5SSi and a molecular weight of 468.73 g/mol. Its IUPAC name is 2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybutyl]-4-methyloxolan-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybutyl]-4-methyloxolan-2-yl]acetaldehyde
PubChem CID89182203
Molecular FormulaC24H40O5SSi
Molecular Weight468.73 g/mol
Exact Mass468.24
IUPAC Name2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybutyl]-4-methyloxolan-2-yl]acetaldehyde
SMILESCC[C@H](C[C@H]1O[C@@H](CC=O)[C@H](CS(=O)(=O)c2ccccc2)[C@H]1C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H40O5SSi/c1-8-19(29-31(6,7)24(3,4)5)16-23-18(2)21(22(28-23)14-15-25)17-30(26,27)20-12-10-9-11-13-20/h9-13,15,18-19,21-23H,8,14,16-17H2,1-7H3/t18-,19-,21-,22+,23-/m1/s1
InChIKeySBFHHYRWGCOCFL-MRWXXAKJSA-N
XLogP5.26
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.73
LogP ≤ 55.26
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybutyl]-4-methyloxolan-2-yl]acetaldehyde?
The IUPAC name of 2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybutyl]-4-methyloxolan-2-yl]acetaldehyde (CID 89182203) is 2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybutyl]-4-methyloxolan-2-yl]acetaldehyde.
What is the SMILES notation for 2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybutyl]-4-methyloxolan-2-yl]acetaldehyde?
The canonical SMILES for 2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybutyl]-4-methyloxolan-2-yl]acetaldehyde is CC[C@H](C[C@H]1O[C@@H](CC=O)[C@H](CS(=O)(=O)c2ccccc2)[C@H]1C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybutyl]-4-methyloxolan-2-yl]acetaldehyde?
The InChIKey is SBFHHYRWGCOCFL-MRWXXAKJSA-N. The full InChI is InChI=1S/C24H40O5SSi/c1-8-19(29-31(6,7)24(3,4)5)16-23-18(2)21(22(28-23)14-15-25)17-30(26,27)20-12-10-9-11-13-20/h9-13,15,18-19,21-23H,8,14,16-17H2,1-7H3/t18-,19-,21-,22+,23-/m1/s1.
What are the key properties of 2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybutyl]-4-methyloxolan-2-yl]acetaldehyde?
2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybutyl]-4-methyloxolan-2-yl]acetaldehyde has a molecular weight of 468.73 g/mol, XLogP of 5.26, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybutyl]-4-methyloxolan-2-yl]acetaldehyde is sourced from PubChem (CID 89182203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).