(2S,3R,5S)-6-(benzenesulfinyl)-2-bromo-5-[tert-butyl(diphenyl)silyl]oxyhexane-1,3-diol

C28H35BrO4SSi — CID 10951968

IUPAC(2S,3R,5S)-6-(benzenesulfinyl)-2-bromo-5-[tert-butyl(diphenyl)silyl]oxyhexane-1,3-diol
SMILESCC(C)(C)[Si](O[C@@H](C[C@@H](O)[C@@H](Br)CO)CS(=O)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H35BrO4SSi/c1-28(2,3)35(24-15-9-5-10-16-24,25-17-11-6-12-18-25)33-22(19-27(31)26(29)20-30)21-34(32)23-13-7-4-8-14-23/h4-18,22,26-27,30-31H,19-21H2,1-3H3/t22-,26-,27+,34?/m0/s1
InChIKeyRMAMSPGCJHAEJV-DGFYOICHSA-N
MW575.64 g/mol
LogP4.25
Rot. Bonds11

About (2S,3R,5S)-6-(benzenesulfinyl)-2-bromo-5-[tert-butyl(diphenyl)silyl]oxyhexane-1,3-diol

(2S,3R,5S)-6-(benzenesulfinyl)-2-bromo-5-[tert-butyl(diphenyl)silyl]oxyhexane-1,3-diol (PubChem CID 10951968) has the molecular formula C28H35BrO4SSi and a molecular weight of 575.64 g/mol. Its IUPAC name is (2S,3R,5S)-6-(benzenesulfinyl)-2-bromo-5-[tert-butyl(diphenyl)silyl]oxyhexane-1,3-diol.

Molecular Properties

Compound Name(2S,3R,5S)-6-(benzenesulfinyl)-2-bromo-5-[tert-butyl(diphenyl)silyl]oxyhexane-1,3-diol
PubChem CID10951968
Molecular FormulaC28H35BrO4SSi
Molecular Weight575.64 g/mol
Exact Mass574.12
IUPAC Name(2S,3R,5S)-6-(benzenesulfinyl)-2-bromo-5-[tert-butyl(diphenyl)silyl]oxyhexane-1,3-diol
SMILESCC(C)(C)[Si](O[C@@H](C[C@@H](O)[C@@H](Br)CO)CS(=O)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H35BrO4SSi/c1-28(2,3)35(24-15-9-5-10-16-24,25-17-11-6-12-18-25)33-22(19-27(31)26(29)20-30)21-34(32)23-13-7-4-8-14-23/h4-18,22,26-27,30-31H,19-21H2,1-3H3/t22-,26-,27+,34?/m0/s1
InChIKeyRMAMSPGCJHAEJV-DGFYOICHSA-N
XLogP4.25
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.64
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S)-2-bromo-1-[tert-butyl(diphenyl)silyl]oxy-4-methyl-5-[(S)-phenylsulfinyl]pentan-3-ol
CID 11114419
(2R,3R,4S)-2-bromo-1-[tert-butyl(diphenyl)silyl]oxy-4-methyl-5-[(R)-phenylsulfinyl]pentan-3-ol
CID 11734407
(3S,5S)-7-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-8-trimethylsilyloctane-3,5-diol
CID 21681677
(2R,3S,4S)-2-bromo-1-[tert-butyl(diphenyl)silyl]oxy-4-methyl-5-[(R)-phenylsulfinyl]pentan-3-ol
CID 134933822
(2R,3S,4S)-2-bromo-1-[tert-butyl(diphenyl)silyl]oxy-4-methyl-5-[(S)-phenylsulfinyl]pentan-3-ol
CID 134934763
(Z,3S,4R)-6-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-5-en-3-ol
CID 10696994
(4S,5R,6S)-7-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhept-1-en-4-ol
CID 11060415
(1S,4R,5S,6S)-4-(benzenesulfonyl)-6-bromo-5-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-ol
CID 10551397
(1S,4R,5S,6S)-4-[bis(benzenesulfonyl)methyl]-6-bromo-5-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-ol
CID 10698837
[(2S)-1-(benzenesulfinyl)-3-[(4R,5S)-5-bromo-2,2-dimethyl-1,3-dioxan-4-yl]propan-2-yl]oxy-tert-butyl-diphenylsilane
CID 10908247
(2S,3R,4S)-2-bromo-1-[tert-butyl(diphenyl)silyl]oxy-4-methyl-5-[(R)-phenylsulfinyl]pentan-3-ol
CID 10973733
(2R)-4-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-6,6,6-trimethoxyhexan-2-ol
CID 10995505

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5S)-6-(benzenesulfinyl)-2-bromo-5-[tert-butyl(diphenyl)silyl]oxyhexane-1,3-diol?
The IUPAC name of (2S,3R,5S)-6-(benzenesulfinyl)-2-bromo-5-[tert-butyl(diphenyl)silyl]oxyhexane-1,3-diol (CID 10951968) is (2S,3R,5S)-6-(benzenesulfinyl)-2-bromo-5-[tert-butyl(diphenyl)silyl]oxyhexane-1,3-diol.
What is the SMILES notation for (2S,3R,5S)-6-(benzenesulfinyl)-2-bromo-5-[tert-butyl(diphenyl)silyl]oxyhexane-1,3-diol?
The canonical SMILES for (2S,3R,5S)-6-(benzenesulfinyl)-2-bromo-5-[tert-butyl(diphenyl)silyl]oxyhexane-1,3-diol is CC(C)(C)[Si](O[C@@H](C[C@@H](O)[C@@H](Br)CO)CS(=O)c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S,3R,5S)-6-(benzenesulfinyl)-2-bromo-5-[tert-butyl(diphenyl)silyl]oxyhexane-1,3-diol?
The InChIKey is RMAMSPGCJHAEJV-DGFYOICHSA-N. The full InChI is InChI=1S/C28H35BrO4SSi/c1-28(2,3)35(24-15-9-5-10-16-24,25-17-11-6-12-18-25)33-22(19-27(31)26(29)20-30)21-34(32)23-13-7-4-8-14-23/h4-18,22,26-27,30-31H,19-21H2,1-3H3/t22-,26-,27+,34?/m0/s1.
What are the key properties of (2S,3R,5S)-6-(benzenesulfinyl)-2-bromo-5-[tert-butyl(diphenyl)silyl]oxyhexane-1,3-diol?
(2S,3R,5S)-6-(benzenesulfinyl)-2-bromo-5-[tert-butyl(diphenyl)silyl]oxyhexane-1,3-diol has a molecular weight of 575.64 g/mol, XLogP of 4.25, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5S)-6-(benzenesulfinyl)-2-bromo-5-[tert-butyl(diphenyl)silyl]oxyhexane-1,3-diol is sourced from PubChem (CID 10951968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).