(2S,3R,5S)-6-(benzenesulfinyl)-2-bromo-5-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)hexan-1-ol

C30H39BrO5SSi — CID 102528228

IUPAC(2S,3R,5S)-6-(benzenesulfinyl)-2-bromo-5-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)hexan-1-ol
SMILESCOCO[C@H](C[C@@H](CS(=O)c1ccccc1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](Br)CO
InChIInChI=1S/C30H39BrO5SSi/c1-30(2,3)38(26-16-10-6-11-17-26,27-18-12-7-13-19-27)36-24(20-29(28(31)21-32)35-23-34-4)22-37(33)25-14-8-5-9-15-25/h5-19,24,28-29,32H,20-23H2,1-4H3/t24-,28-,29+,37?/m0/s1
InChIKeyLKYSOFHNGOTHDY-LORXTOJASA-N
MW619.69 g/mol
LogP4.87
Rot. Bonds14

About (2S,3R,5S)-6-(benzenesulfinyl)-2-bromo-5-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)hexan-1-ol

(2S,3R,5S)-6-(benzenesulfinyl)-2-bromo-5-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)hexan-1-ol (PubChem CID 102528228) has the molecular formula C30H39BrO5SSi and a molecular weight of 619.69 g/mol. Its IUPAC name is (2S,3R,5S)-6-(benzenesulfinyl)-2-bromo-5-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)hexan-1-ol.

Molecular Properties

Compound Name(2S,3R,5S)-6-(benzenesulfinyl)-2-bromo-5-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)hexan-1-ol
PubChem CID102528228
Molecular FormulaC30H39BrO5SSi
Molecular Weight619.69 g/mol
Exact Mass618.15
IUPAC Name(2S,3R,5S)-6-(benzenesulfinyl)-2-bromo-5-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)hexan-1-ol
SMILESCOCO[C@H](C[C@@H](CS(=O)c1ccccc1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](Br)CO
InChIInChI=1S/C30H39BrO5SSi/c1-30(2,3)38(26-16-10-6-11-17-26,27-18-12-7-13-19-27)36-24(20-29(28(31)21-32)35-23-34-4)22-37(33)25-14-8-5-9-15-25/h5-19,24,28-29,32H,20-23H2,1-4H3/t24-,28-,29+,37?/m0/s1
InChIKeyLKYSOFHNGOTHDY-LORXTOJASA-N
XLogP4.87
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.69
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,5S)-6-(benzenesulfinyl)-2-bromo-5-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)hexan-1-ol?
The IUPAC name of (2S,3R,5S)-6-(benzenesulfinyl)-2-bromo-5-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)hexan-1-ol (CID 102528228) is (2S,3R,5S)-6-(benzenesulfinyl)-2-bromo-5-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)hexan-1-ol.
What is the SMILES notation for (2S,3R,5S)-6-(benzenesulfinyl)-2-bromo-5-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)hexan-1-ol?
The canonical SMILES for (2S,3R,5S)-6-(benzenesulfinyl)-2-bromo-5-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)hexan-1-ol is COCO[C@H](C[C@@H](CS(=O)c1ccccc1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](Br)CO.
What is the InChIKey of (2S,3R,5S)-6-(benzenesulfinyl)-2-bromo-5-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)hexan-1-ol?
The InChIKey is LKYSOFHNGOTHDY-LORXTOJASA-N. The full InChI is InChI=1S/C30H39BrO5SSi/c1-30(2,3)38(26-16-10-6-11-17-26,27-18-12-7-13-19-27)36-24(20-29(28(31)21-32)35-23-34-4)22-37(33)25-14-8-5-9-15-25/h5-19,24,28-29,32H,20-23H2,1-4H3/t24-,28-,29+,37?/m0/s1.
What are the key properties of (2S,3R,5S)-6-(benzenesulfinyl)-2-bromo-5-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)hexan-1-ol?
(2S,3R,5S)-6-(benzenesulfinyl)-2-bromo-5-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)hexan-1-ol has a molecular weight of 619.69 g/mol, XLogP of 4.87, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5S)-6-(benzenesulfinyl)-2-bromo-5-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)hexan-1-ol is sourced from PubChem (CID 102528228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).