2-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-3-[(4-methylphenyl)sulfonylmethyl]oxolan-2-yl]acetaldehyde

C30H54O7SSi2 — CID 154703186

IUPAC2-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-3-[(4-methylphenyl)sulfonylmethyl]oxolan-2-yl]acetaldehyde
SMILESCO[C@@H]1[C@@H](CS(=O)(=O)c2ccc(C)cc2)[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/C30H54O7SSi2/c1-22-13-15-24(16-14-22)38(32,33)21-25-26(17-18-31)36-27(28(25)34-8)19-23(37-40(11,12)30(5,6)7)20-35-39(9,10)29(2,3)4/h13-16,18,23,25-28H,17,19-21H2,1-12H3/t23-,25-,26-,27+,28+/m0/s1
InChIKeyKOLNCCOWEPGLNP-GRPMBEMWSA-N
MW614.99 g/mol
LogP6.56
Rot. Bonds13

About 2-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-3-[(4-methylphenyl)sulfonylmethyl]oxolan-2-yl]acetaldehyde

2-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-3-[(4-methylphenyl)sulfonylmethyl]oxolan-2-yl]acetaldehyde (PubChem CID 154703186) has the molecular formula C30H54O7SSi2 and a molecular weight of 614.99 g/mol. Its IUPAC name is 2-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-3-[(4-methylphenyl)sulfonylmethyl]oxolan-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-3-[(4-methylphenyl)sulfonylmethyl]oxolan-2-yl]acetaldehyde
PubChem CID154703186
Molecular FormulaC30H54O7SSi2
Molecular Weight614.99 g/mol
Exact Mass614.31
IUPAC Name2-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-3-[(4-methylphenyl)sulfonylmethyl]oxolan-2-yl]acetaldehyde
SMILESCO[C@@H]1[C@@H](CS(=O)(=O)c2ccc(C)cc2)[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/C30H54O7SSi2/c1-22-13-15-24(16-14-22)38(32,33)21-25-26(17-18-31)36-27(28(25)34-8)19-23(37-40(11,12)30(5,6)7)20-35-39(9,10)29(2,3)4/h13-16,18,23,25-28H,17,19-21H2,1-12H3/t23-,25-,26-,27+,28+/m0/s1
InChIKeyKOLNCCOWEPGLNP-GRPMBEMWSA-N
XLogP6.56
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.99
LogP ≤ 56.56
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-3-[(4-methylphenyl)sulfonylmethyl]oxolan-2-yl]acetaldehyde?
The IUPAC name of 2-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-3-[(4-methylphenyl)sulfonylmethyl]oxolan-2-yl]acetaldehyde (CID 154703186) is 2-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-3-[(4-methylphenyl)sulfonylmethyl]oxolan-2-yl]acetaldehyde.
What is the SMILES notation for 2-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-3-[(4-methylphenyl)sulfonylmethyl]oxolan-2-yl]acetaldehyde?
The canonical SMILES for 2-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-3-[(4-methylphenyl)sulfonylmethyl]oxolan-2-yl]acetaldehyde is CO[C@@H]1[C@@H](CS(=O)(=O)c2ccc(C)cc2)[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,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-3-[(4-methylphenyl)sulfonylmethyl]oxolan-2-yl]acetaldehyde?
The InChIKey is KOLNCCOWEPGLNP-GRPMBEMWSA-N. The full InChI is InChI=1S/C30H54O7SSi2/c1-22-13-15-24(16-14-22)38(32,33)21-25-26(17-18-31)36-27(28(25)34-8)19-23(37-40(11,12)30(5,6)7)20-35-39(9,10)29(2,3)4/h13-16,18,23,25-28H,17,19-21H2,1-12H3/t23-,25-,26-,27+,28+/m0/s1.
What are the key properties of 2-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-3-[(4-methylphenyl)sulfonylmethyl]oxolan-2-yl]acetaldehyde?
2-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-3-[(4-methylphenyl)sulfonylmethyl]oxolan-2-yl]acetaldehyde has a molecular weight of 614.99 g/mol, XLogP of 6.56, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-3-[(4-methylphenyl)sulfonylmethyl]oxolan-2-yl]acetaldehyde is sourced from PubChem (CID 154703186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).