[(2S)-1-(benzenesulfinyl)-3-[(4R,5S)-5-bromo-2,2-dimethyl-1,3-dioxan-4-yl]propan-2-yl]oxy-tert-butyl-diphenylsilane

C31H39BrO4SSi — CID 10908247

IUPAC[(2S)-1-(benzenesulfinyl)-3-[(4R,5S)-5-bromo-2,2-dimethyl-1,3-dioxan-4-yl]propan-2-yl]oxy-tert-butyl-diphenylsilane
SMILESCC1(C)OC[C@H](Br)[C@@H](C[C@@H](CS(=O)c2ccccc2)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C31H39BrO4SSi/c1-30(2,3)38(26-17-11-7-12-18-26,27-19-13-8-14-20-27)36-24(23-37(33)25-15-9-6-10-16-25)21-29-28(32)22-34-31(4,5)35-29/h6-20,24,28-29H,21-23H2,1-5H3/t24-,28-,29+,37?/m0/s1
InChIKeyNTMYITDSLRWKBP-LORXTOJASA-N
MW615.71 g/mol
LogP6.04
Rot. Bonds9

About [(2S)-1-(benzenesulfinyl)-3-[(4R,5S)-5-bromo-2,2-dimethyl-1,3-dioxan-4-yl]propan-2-yl]oxy-tert-butyl-diphenylsilane

[(2S)-1-(benzenesulfinyl)-3-[(4R,5S)-5-bromo-2,2-dimethyl-1,3-dioxan-4-yl]propan-2-yl]oxy-tert-butyl-diphenylsilane (PubChem CID 10908247) has the molecular formula C31H39BrO4SSi and a molecular weight of 615.71 g/mol. Its IUPAC name is [(2S)-1-(benzenesulfinyl)-3-[(4R,5S)-5-bromo-2,2-dimethyl-1,3-dioxan-4-yl]propan-2-yl]oxy-tert-butyl-diphenylsilane.

Molecular Properties

Compound Name[(2S)-1-(benzenesulfinyl)-3-[(4R,5S)-5-bromo-2,2-dimethyl-1,3-dioxan-4-yl]propan-2-yl]oxy-tert-butyl-diphenylsilane
PubChem CID10908247
Molecular FormulaC31H39BrO4SSi
Molecular Weight615.71 g/mol
Exact Mass614.15
IUPAC Name[(2S)-1-(benzenesulfinyl)-3-[(4R,5S)-5-bromo-2,2-dimethyl-1,3-dioxan-4-yl]propan-2-yl]oxy-tert-butyl-diphenylsilane
SMILESCC1(C)OC[C@H](Br)[C@@H](C[C@@H](CS(=O)c2ccccc2)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C31H39BrO4SSi/c1-30(2,3)38(26-17-11-7-12-18-26,27-19-13-8-14-20-27)36-24(23-37(33)25-15-9-6-10-16-25)21-29-28(32)22-34-31(4,5)35-29/h6-20,24,28-29H,21-23H2,1-5H3/t24-,28-,29+,37?/m0/s1
InChIKeyNTMYITDSLRWKBP-LORXTOJASA-N
XLogP6.04
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.71
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2S)-1-(benzenesulfinyl)-3-[(4R,5S)-5-bromo-2,2-dimethyl-1,3-dioxan-4-yl]propan-2-yl]oxy-tert-butyl-diphenylsilane with MolForge

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Related Compounds

[2-(benzenesulfonyl)-3-[(4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]propyl]-trimethylsilane
CID 21681678
[(2S,3R,5S)-6-(benzenesulfinyl)-2-bromo-1,5-bis[[tert-butyl(diphenyl)silyl]oxy]hexan-3-yl] acetate
CID 10898194
(2S,3R,5S)-6-(benzenesulfinyl)-2-bromo-5-[tert-butyl(diphenyl)silyl]oxyhexane-1,3-diol
CID 10951968
[(2S,4R)-4-(benzenesulfonyl)-6-methoxyoxan-2-yl]methoxy-tert-butyl-diphenylsilane
CID 10973391
[(2S)-2-[(4R,6S)-6-(benzenesulfonylmethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-2-bromoethoxy]-tert-butyl-diphenylsilane
CID 11050450
(2S,4R,5S)-1-(benzenesulfonyl)-5-bromo-6-[tert-butyl(diphenyl)silyl]oxyhexane-2,4-diol
CID 11103914
[(2S,4S,6R)-4-(benzenesulfonyl)-6-methoxyoxan-2-yl]methoxy-tert-butyl-diphenylsilane
CID 21632145
[(2S,4S,6S)-4-(benzenesulfonyl)-6-methoxyoxan-2-yl]methoxy-tert-butyl-diphenylsilane
CID 21632146
tert-butyl-diphenyl-[[(2R,3R,4S,5S,6R)-3,4,5-trimethoxy-6-phenylsulfanyloxan-2-yl]methoxy]silane
CID 101455850
tert-butyl-diphenyl-[[(2R,3R,4S,5R,6R)-3,4,5-trimethoxy-6-phenylsulfanyloxan-2-yl]methoxy]silane
CID 101455851
[(2S,4R,5S)-1-(benzenesulfinyl)-5-bromo-6-[tert-butyl(diphenyl)silyl]oxy-4-(methoxymethoxy)hexan-2-yl]oxy-tert-butyl-diphenylsilane
CID 102528225
(2S,3R,5S)-6-(benzenesulfinyl)-2-bromo-5-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)hexan-1-ol
CID 102528228

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(benzenesulfinyl)-3-[(4R,5S)-5-bromo-2,2-dimethyl-1,3-dioxan-4-yl]propan-2-yl]oxy-tert-butyl-diphenylsilane?
The IUPAC name of [(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) is [(2S)-1-(benzenesulfinyl)-3-[(4R,5S)-5-bromo-2,2-dimethyl-1,3-dioxan-4-yl]propan-2-yl]oxy-tert-butyl-diphenylsilane.
What is the SMILES notation for [(2S)-1-(benzenesulfinyl)-3-[(4R,5S)-5-bromo-2,2-dimethyl-1,3-dioxan-4-yl]propan-2-yl]oxy-tert-butyl-diphenylsilane?
The canonical SMILES for [(2S)-1-(benzenesulfinyl)-3-[(4R,5S)-5-bromo-2,2-dimethyl-1,3-dioxan-4-yl]propan-2-yl]oxy-tert-butyl-diphenylsilane is CC1(C)OC[C@H](Br)[C@@H](C[C@@H](CS(=O)c2ccccc2)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1.
What is the InChIKey of [(2S)-1-(benzenesulfinyl)-3-[(4R,5S)-5-bromo-2,2-dimethyl-1,3-dioxan-4-yl]propan-2-yl]oxy-tert-butyl-diphenylsilane?
The InChIKey is NTMYITDSLRWKBP-LORXTOJASA-N. The full InChI is InChI=1S/C31H39BrO4SSi/c1-30(2,3)38(26-17-11-7-12-18-26,27-19-13-8-14-20-27)36-24(23-37(33)25-15-9-6-10-16-25)21-29-28(32)22-34-31(4,5)35-29/h6-20,24,28-29H,21-23H2,1-5H3/t24-,28-,29+,37?/m0/s1.
What are the key properties of [(2S)-1-(benzenesulfinyl)-3-[(4R,5S)-5-bromo-2,2-dimethyl-1,3-dioxan-4-yl]propan-2-yl]oxy-tert-butyl-diphenylsilane?
[(2S)-1-(benzenesulfinyl)-3-[(4R,5S)-5-bromo-2,2-dimethyl-1,3-dioxan-4-yl]propan-2-yl]oxy-tert-butyl-diphenylsilane has a molecular weight of 615.71 g/mol, XLogP of 6.04, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(benzenesulfinyl)-3-[(4R,5S)-5-bromo-2,2-dimethyl-1,3-dioxan-4-yl]propan-2-yl]oxy-tert-butyl-diphenylsilane is sourced from PubChem (CID 10908247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).