[(2S)-2-[(4R,6S)-6-(benzenesulfonylmethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-2-bromoethoxy]-tert-butyl-diphenylsilane

C31H39BrO5SSi — CID 11050450

IUPAC[(2S)-2-[(4R,6S)-6-(benzenesulfonylmethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-2-bromoethoxy]-tert-butyl-diphenylsilane
SMILESCC1(C)O[C@H](CS(=O)(=O)c2ccccc2)C[C@H]([C@@H](Br)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C31H39BrO5SSi/c1-30(2,3)39(26-17-11-7-12-18-26,27-19-13-8-14-20-27)35-22-28(32)29-21-24(36-31(4,5)37-29)23-38(33,34)25-15-9-6-10-16-25/h6-20,24,28-29H,21-23H2,1-5H3/t24-,28-,29+/m0/s1
InChIKeyMZRWNDXTWQXGAO-RVVSJWLRSA-N
MW631.71 g/mol
LogP5.71
Rot. Bonds9

About [(2S)-2-[(4R,6S)-6-(benzenesulfonylmethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-2-bromoethoxy]-tert-butyl-diphenylsilane

[(2S)-2-[(4R,6S)-6-(benzenesulfonylmethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-2-bromoethoxy]-tert-butyl-diphenylsilane (PubChem CID 11050450) has the molecular formula C31H39BrO5SSi and a molecular weight of 631.71 g/mol. Its IUPAC name is [(2S)-2-[(4R,6S)-6-(benzenesulfonylmethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-2-bromoethoxy]-tert-butyl-diphenylsilane.

Molecular Properties

Compound Name[(2S)-2-[(4R,6S)-6-(benzenesulfonylmethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-2-bromoethoxy]-tert-butyl-diphenylsilane
PubChem CID11050450
Molecular FormulaC31H39BrO5SSi
Molecular Weight631.71 g/mol
Exact Mass630.15
IUPAC Name[(2S)-2-[(4R,6S)-6-(benzenesulfonylmethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-2-bromoethoxy]-tert-butyl-diphenylsilane
SMILESCC1(C)O[C@H](CS(=O)(=O)c2ccccc2)C[C@H]([C@@H](Br)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C31H39BrO5SSi/c1-30(2,3)39(26-17-11-7-12-18-26,27-19-13-8-14-20-27)35-22-28(32)29-21-24(36-31(4,5)37-29)23-38(33,34)25-15-9-6-10-16-25/h6-20,24,28-29H,21-23H2,1-5H3/t24-,28-,29+/m0/s1
InChIKeyMZRWNDXTWQXGAO-RVVSJWLRSA-N
XLogP5.71
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.71
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4R,6S)-6-(benzenesulfonylmethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-2-bromoethoxy]-tert-butyl-diphenylsilane?
The IUPAC name of [(2S)-2-[(4R,6S)-6-(benzenesulfonylmethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-2-bromoethoxy]-tert-butyl-diphenylsilane (CID 11050450) is [(2S)-2-[(4R,6S)-6-(benzenesulfonylmethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-2-bromoethoxy]-tert-butyl-diphenylsilane.
What is the SMILES notation for [(2S)-2-[(4R,6S)-6-(benzenesulfonylmethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-2-bromoethoxy]-tert-butyl-diphenylsilane?
The canonical SMILES for [(2S)-2-[(4R,6S)-6-(benzenesulfonylmethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-2-bromoethoxy]-tert-butyl-diphenylsilane is CC1(C)O[C@H](CS(=O)(=O)c2ccccc2)C[C@H]([C@@H](Br)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1.
What is the InChIKey of [(2S)-2-[(4R,6S)-6-(benzenesulfonylmethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-2-bromoethoxy]-tert-butyl-diphenylsilane?
The InChIKey is MZRWNDXTWQXGAO-RVVSJWLRSA-N. The full InChI is InChI=1S/C31H39BrO5SSi/c1-30(2,3)39(26-17-11-7-12-18-26,27-19-13-8-14-20-27)35-22-28(32)29-21-24(36-31(4,5)37-29)23-38(33,34)25-15-9-6-10-16-25/h6-20,24,28-29H,21-23H2,1-5H3/t24-,28-,29+/m0/s1.
What are the key properties of [(2S)-2-[(4R,6S)-6-(benzenesulfonylmethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-2-bromoethoxy]-tert-butyl-diphenylsilane?
[(2S)-2-[(4R,6S)-6-(benzenesulfonylmethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-2-bromoethoxy]-tert-butyl-diphenylsilane has a molecular weight of 631.71 g/mol, XLogP of 5.71, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(4R,6S)-6-(benzenesulfonylmethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-2-bromoethoxy]-tert-butyl-diphenylsilane is sourced from PubChem (CID 11050450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).