(3S)-3-bromo-1-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-4-phenylmethoxybutan-2-one

C22H35BrO4Si — CID 100947243

IUPAC(3S)-3-bromo-1-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-4-phenylmethoxybutan-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CCCO[C@@H]1CC(=O)[C@@H](Br)COCc1ccccc1
InChIInChI=1S/C22H35BrO4Si/c1-22(2,3)28(4,5)27-20-12-9-13-26-21(20)14-19(24)18(23)16-25-15-17-10-7-6-8-11-17/h6-8,10-11,18,20-21H,9,12-16H2,1-5H3/t18-,20-,21+/m0/s1
InChIKeySXPIBNMNTRXWRW-SESVDKBCSA-N
MW471.51 g/mol
LogP5.50
Rot. Bonds9

About (3S)-3-bromo-1-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-4-phenylmethoxybutan-2-one

(3S)-3-bromo-1-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-4-phenylmethoxybutan-2-one (PubChem CID 100947243) has the molecular formula C22H35BrO4Si and a molecular weight of 471.51 g/mol. Its IUPAC name is (3S)-3-bromo-1-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-4-phenylmethoxybutan-2-one.

Molecular Properties

Compound Name(3S)-3-bromo-1-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-4-phenylmethoxybutan-2-one
PubChem CID100947243
Molecular FormulaC22H35BrO4Si
Molecular Weight471.51 g/mol
Exact Mass470.15
IUPAC Name(3S)-3-bromo-1-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-4-phenylmethoxybutan-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CCCO[C@@H]1CC(=O)[C@@H](Br)COCc1ccccc1
InChIInChI=1S/C22H35BrO4Si/c1-22(2,3)28(4,5)27-20-12-9-13-26-21(20)14-19(24)18(23)16-25-15-17-10-7-6-8-11-17/h6-8,10-11,18,20-21H,9,12-16H2,1-5H3/t18-,20-,21+/m0/s1
InChIKeySXPIBNMNTRXWRW-SESVDKBCSA-N
XLogP5.50
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.51
LogP ≤ 55.50
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'}

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Related Compounds

[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]methyl (1Z)-N-phenylmethoxycarbonylethanimidate
CID 146164142
[(1R)-4-[(2S,3S,4S,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-1-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-2,3-dioxobutyl] benzoate
CID 102252966
[(2R,3S)-2-[[3-(benzenesulfonyl)oxiran-2-yl]methyl]oxan-3-yl]oxy-tert-butyl-dimethylsilane
CID 102288079
tert-butyl-dimethyl-[(1R)-1-[(2R)-oxiran-2-yl]-2-phenylmethoxyethoxy]silane
CID 11162635
(1R,2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxycyclohexan-1-ol
CID 10616882
benzyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)piperidine-1-carboxylate
CID 11036265
[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl] benzoate
CID 177439885
(3R,4S,5S,6R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5-bis(phenylmethoxy)cycloheptan-1-ol
CID 101106224
(2R,3R,4S,4aS,6R,7S,8aS)-6-[(4S,5R)-5-[[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-7-ol
CID 102325488
(3S)-2-[2-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]ethynyl]-3-phenylmethoxyoxan-2-ol
CID 10503562
2-[1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropan-2-yl]oxyacetic acid
CID 19350803
benzyl 2-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]acetate
CID 160532130

Frequently Asked Questions

What is the IUPAC name of (3S)-3-bromo-1-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-4-phenylmethoxybutan-2-one?
The IUPAC name of (3S)-3-bromo-1-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-4-phenylmethoxybutan-2-one (CID 100947243) is (3S)-3-bromo-1-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-4-phenylmethoxybutan-2-one.
What is the SMILES notation for (3S)-3-bromo-1-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-4-phenylmethoxybutan-2-one?
The canonical SMILES for (3S)-3-bromo-1-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-4-phenylmethoxybutan-2-one is CC(C)(C)[Si](C)(C)O[C@H]1CCCO[C@@H]1CC(=O)[C@@H](Br)COCc1ccccc1.
What is the InChIKey of (3S)-3-bromo-1-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-4-phenylmethoxybutan-2-one?
The InChIKey is SXPIBNMNTRXWRW-SESVDKBCSA-N. The full InChI is InChI=1S/C22H35BrO4Si/c1-22(2,3)28(4,5)27-20-12-9-13-26-21(20)14-19(24)18(23)16-25-15-17-10-7-6-8-11-17/h6-8,10-11,18,20-21H,9,12-16H2,1-5H3/t18-,20-,21+/m0/s1.
What are the key properties of (3S)-3-bromo-1-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-4-phenylmethoxybutan-2-one?
(3S)-3-bromo-1-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-4-phenylmethoxybutan-2-one has a molecular weight of 471.51 g/mol, XLogP of 5.50, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-bromo-1-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-4-phenylmethoxybutan-2-one is sourced from PubChem (CID 100947243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).