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

C29H52O6SSi2 — CID 58077675

IUPAC2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methyloxolan-2-yl]acetaldehyde
SMILESC[C@@H]1[C@@H](CS(=O)(=O)c2ccccc2)[C@H](CC=O)O[C@@H]1C[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H52O6SSi2/c1-22-25(21-36(31,32)24-15-13-12-14-16-24)26(17-18-30)34-27(22)19-23(35-38(10,11)29(5,6)7)20-33-37(8,9)28(2,3)4/h12-16,18,22-23,25-27H,17,19-21H2,1-11H3/t22-,23+,25-,26+,27-/m1/s1
InChIKeyTYRUWNREUTUALQ-GVPWJHIJSA-N
MW584.97 g/mol
LogP6.87
Rot. Bonds12

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

2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methyloxolan-2-yl]acetaldehyde (PubChem CID 58077675) has the molecular formula C29H52O6SSi2 and a molecular weight of 584.97 g/mol. Its IUPAC name is 2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methyloxolan-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methyloxolan-2-yl]acetaldehyde
PubChem CID58077675
Molecular FormulaC29H52O6SSi2
Molecular Weight584.97 g/mol
Exact Mass584.30
IUPAC Name2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methyloxolan-2-yl]acetaldehyde
SMILESC[C@@H]1[C@@H](CS(=O)(=O)c2ccccc2)[C@H](CC=O)O[C@@H]1C[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H52O6SSi2/c1-22-25(21-36(31,32)24-15-13-12-14-16-24)26(17-18-30)34-27(22)19-23(35-38(10,11)29(5,6)7)20-33-37(8,9)28(2,3)4/h12-16,18,22-23,25-27H,17,19-21H2,1-11H3/t22-,23+,25-,26+,27-/m1/s1
InChIKeyTYRUWNREUTUALQ-GVPWJHIJSA-N
XLogP6.87
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.97
LogP ≤ 56.87
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methyloxolan-2-yl]acetaldehyde?
The IUPAC name of 2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methyloxolan-2-yl]acetaldehyde (CID 58077675) is 2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methyloxolan-2-yl]acetaldehyde.
What is the SMILES notation for 2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methyloxolan-2-yl]acetaldehyde?
The canonical SMILES for 2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methyloxolan-2-yl]acetaldehyde is C[C@@H]1[C@@H](CS(=O)(=O)c2ccccc2)[C@H](CC=O)O[C@@H]1C[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methyloxolan-2-yl]acetaldehyde?
The InChIKey is TYRUWNREUTUALQ-GVPWJHIJSA-N. The full InChI is InChI=1S/C29H52O6SSi2/c1-22-25(21-36(31,32)24-15-13-12-14-16-24)26(17-18-30)34-27(22)19-23(35-38(10,11)29(5,6)7)20-33-37(8,9)28(2,3)4/h12-16,18,22-23,25-27H,17,19-21H2,1-11H3/t22-,23+,25-,26+,27-/m1/s1.
What are the key properties of 2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methyloxolan-2-yl]acetaldehyde?
2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methyloxolan-2-yl]acetaldehyde has a molecular weight of 584.97 g/mol, XLogP of 6.87, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methyloxolan-2-yl]acetaldehyde is sourced from PubChem (CID 58077675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).